# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1522002'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 N O2 P2, H2 O'
_chemical_formula_sum            'C29 H25 N O3 P2'
_chemical_formula_weight         497.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5163(7)
_cell_length_b                   10.9689(7)
_cell_length_c                   12.9195(8)
_cell_angle_alpha                100.1501(13)
_cell_angle_beta                 104.7237(14)
_cell_angle_gamma                115.6149(12)
_cell_volume                     1227.77(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    672
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16095
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         30.155
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7220
_reflns_number_gt                5408
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+0.7417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7220
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.60491(5) 0.32413(5) 0.21729(4) 0.01265(10) Uani 1 1 d . . . . .
P2 P 1.07737(5) 0.84799(5) 0.31176(4) 0.01234(10) Uani 1 1 d . . . . .
N1 N 0.82873(16) 0.59676(15) 0.27683(12) 0.0129(3) Uani 1 1 d . . . . .
O1 O 0.45216(14) 0.24724(13) 0.22332(11) 0.0194(3) Uani 1 1 d . . . . .
O1W O 0.71746(17) 0.71772(15) 0.65443(13) 0.0284(3) Uani 1 1 d . . . . .
H1WB H 0.7626 0.7987 0.6504 0.034(7) Uiso 1 1 d R . . . .
H1WA H 0.6602 0.7211 0.6930 0.055(9) Uiso 1 1 d R . . . .
O2 O 1.14799(14) 1.00142(12) 0.38023(11) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.69923(18) 0.51541(17) 0.29094(14) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.63463(19) 0.57190(19) 0.35283(14) 0.0148(3) Uani 1 1 d . . . . .
H2A H 0.5436 0.5108 0.3613 0.018 Uiso 1 1 calc R U . . .
C3 C 0.70633(19) 0.71904(19) 0.40153(14) 0.0155(3) Uani 1 1 d . . . . .
H3A H 0.6650 0.7608 0.4438 0.019 Uiso 1 1 calc R U . . .
C4 C 0.83972(19) 0.80455(18) 0.38759(14) 0.0139(3) Uani 1 1 d . . . . .
H4A H 0.8908 0.9058 0.4199 0.017 Uiso 1 1 calc R U . . .
C5 C 0.89734(18) 0.73955(17) 0.32546(14) 0.0122(3) Uani 1 1 d . . . . .
C6 C 0.59491(19) 0.31329(18) 0.07451(14) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.4768(2) 0.3216(2) 0.00401(15) 0.0196(4) Uani 1 1 d . . . . .
H7A H 0.4027 0.3279 0.0305 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4675(2) 0.3208(2) -0.10500(16) 0.0239(4) Uani 1 1 d . . . . .
H8A H 0.3883 0.3289 -0.1525 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5728(2) 0.3084(2) -0.14505(16) 0.0246(4) Uani 1 1 d . . . . .
H9A H 0.5650 0.3065 -0.2203 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6898(2) 0.2986(2) -0.07529(17) 0.0270(4) Uani 1 1 d . . . . .
H10A H 0.7620 0.2897 -0.1029 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7017(2) 0.3019(2) 0.03466(16) 0.0215(4) Uani 1 1 d . . . . .
H11A H 0.7826 0.2963 0.0827 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7313(2) 0.26185(18) 0.27274(14) 0.0148(3) Uani 1 1 d . . . . .
C13 C 0.6787(2) 0.1156(2) 0.22879(18) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.5785 0.0535 0.1743 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7725(2) 0.0615(2) 0.26464(18) 0.0292(5) Uani 1 1 d . . . . .
H14A H 0.7366 -0.0379 0.2342 0.035 Uiso 1 1 calc R U . . .
C15 C 0.9183(2) 0.1507(2) 0.34436(17) 0.0221(4) Uani 1 1 d . . . . .
H15A H 0.9827 0.1131 0.3678 0.027 Uiso 1 1 calc R U . . .
C16 C 0.9698(2) 0.2949(2) 0.38969(17) 0.0219(4) Uani 1 1 d . . . . .
H16A H 1.0691 0.3561 0.4456 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8771(2) 0.35052(19) 0.35381(16) 0.0187(4) Uani 1 1 d . . . . .
H17A H 0.9134 0.4499 0.3849 0.022 Uiso 1 1 calc R U . . .
C18 C 1.04000(19) 0.82199(18) 0.16292(15) 0.0146(3) Uani 1 1 d . . . . .
C19 C 0.9166(2) 0.7026(2) 0.07562(16) 0.0229(4) Uani 1 1 d . . . . .
H19A H 0.8461 0.6268 0.0926 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8968(2) 0.6946(2) -0.03651(17) 0.0278(4) Uani 1 1 d . . . . .
H20A H 0.8127 0.6129 -0.0960 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9985(2) 0.8046(2) -0.06215(17) 0.0260(4) Uani 1 1 d . . . . .
H21A H 0.9834 0.7991 -0.1389 0.031 Uiso 1 1 calc R U . . .
C22 C 1.1220(2) 0.9225(2) 0.02422(17) 0.0261(4) Uani 1 1 d . . . . .
H22A H 1.1928 0.9974 0.0067 0.031 Uiso 1 1 calc R U . . .
C23 C 1.1434(2) 0.9320(2) 0.13642(16) 0.0209(4) Uani 1 1 d . . . . .
H23A H 1.2285 1.0135 0.1954 0.025 Uiso 1 1 calc R U . . .
C24 C 1.19126(19) 0.77040(18) 0.36020(15) 0.0146(3) Uani 1 1 d . . . . .
C25 C 1.3132(2) 0.8483(2) 0.46364(16) 0.0201(4) Uani 1 1 d . . . . .
H25A H 1.3374 0.9415 0.5042 0.024 Uiso 1 1 calc R U . . .
C26 C 1.3996(2) 0.7895(2) 0.50743(17) 0.0251(4) Uani 1 1 d . . . . .
H26A H 1.4836 0.8431 0.5775 0.030 Uiso 1 1 calc R U . . .
C27 C 1.3634(2) 0.6534(2) 0.44934(17) 0.0246(4) Uani 1 1 d . . . . .
H27A H 1.4215 0.6130 0.4803 0.030 Uiso 1 1 calc R U . . .
C28 C 1.2428(2) 0.5753(2) 0.34611(17) 0.0229(4) Uani 1 1 d . . . . .
H28A H 1.2189 0.4820 0.3064 0.027 Uiso 1 1 calc R U . . .
C29 C 1.1567(2) 0.63322(19) 0.30047(16) 0.0187(4) Uani 1 1 d . . . . .
H29A H 1.0748 0.5802 0.2292 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4877(13) . ?
P1 C12 1.7945(18) . ?
P1 C6 1.8003(18) . ?
P1 C1 1.8190(17) . ?
P2 O2 1.4923(12) . ?
P2 C24 1.7996(18) . ?
P2 C18 1.8052(18) . ?
P2 C5 1.8243(17) . ?
N1 C5 1.347(2) . ?
N1 C1 1.348(2) . ?
O1W H1WB 0.8257 . ?
O1W H1WA 0.8823 . ?
C1 C2 1.397(2) . ?
C2 C3 1.385(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4A 0.9500 . ?
C6 C7 1.390(2) . ?
C6 C11 1.391(2) . ?
C7 C8 1.385(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.389(2) . ?
C12 C13 1.398(2) . ?
C13 C14 1.383(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(3) . ?
C18 C23 1.399(2) . ?
C19 C20 1.391(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(3) . ?
C24 C29 1.402(2) . ?
C25 C26 1.391(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C12 114.59(8) . . ?
O1 P1 C6 112.36(8) . . ?
C12 P1 C6 106.32(8) . . ?
O1 P1 C1 111.42(8) . . ?
C12 P1 C1 107.81(8) . . ?
C6 P1 C1 103.60(8) . . ?
O2 P2 C24 112.50(8) . . ?
O2 P2 C18 112.46(8) . . ?
C24 P2 C18 108.62(8) . . ?
O2 P2 C5 110.80(7) . . ?
C24 P2 C5 104.46(8) . . ?
C18 P2 C5 107.58(8) . . ?
C5 N1 C1 117.30(14) . . ?
H1WB O1W H1WA 106.0 . . ?
N1 C1 C2 123.35(15) . . ?
N1 C1 P1 115.77(12) . . ?
C2 C1 P1 120.80(13) . . ?
C3 C2 C1 118.48(15) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 118.94(15) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 118.95(16) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.98(15) . . ?
N1 C5 P2 116.91(12) . . ?
C4 C5 P2 120.07(13) . . ?
C7 C6 C11 119.88(17) . . ?
C7 C6 P1 117.20(13) . . ?
C11 C6 P1 122.88(14) . . ?
C8 C7 C6 119.77(17) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 120.43(18) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.89(18) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C11 C10 C9 120.15(18) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C6 119.86(17) . . ?
C10 C11 H11A 120.1 . . ?
C6 C11 H11A 120.1 . . ?
C17 C12 C13 119.17(16) . . ?
C17 C12 P1 123.83(13) . . ?
C13 C12 P1 116.98(14) . . ?
C14 C13 C12 119.93(18) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.58(18) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 119.68(18) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 120.23(18) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C12 120.39(17) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C19 C18 C23 119.31(17) . . ?
C19 C18 P2 124.48(14) . . ?
C23 C18 P2 116.21(13) . . ?
C18 C19 C20 119.82(18) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 120.58(19) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C20 119.77(18) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.32(18) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 120.20(18) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
C25 C24 C29 119.76(17) . . ?
C25 C24 P2 117.82(14) . . ?
C29 C24 P2 122.34(14) . . ?
C24 C25 C26 119.89(18) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 120.14(19) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.39(18) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C29 120.19(18) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C24 119.61(18) . . ?
C28 C29 H29A 120.2 . . ?
C24 C29 H29A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.1(2) . . . . ?
C5 N1 C1 P1 176.70(12) . . . . ?
O1 P1 C1 N1 -171.02(12) . . . . ?
C12 P1 C1 N1 62.42(14) . . . . ?
C6 P1 C1 N1 -50.00(14) . . . . ?
O1 P1 C1 C2 5.86(17) . . . . ?
C12 P1 C1 C2 -120.69(14) . . . . ?
C6 P1 C1 C2 126.89(14) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
P1 C1 C2 C3 -176.10(13) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C1 N1 C5 C4 -0.5(2) . . . . ?
C1 N1 C5 P2 177.05(12) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C5 P2 -176.80(13) . . . . ?
O2 P2 C5 N1 -173.69(12) . . . . ?
C24 P2 C5 N1 -52.31(15) . . . . ?
C18 P2 C5 N1 63.01(15) . . . . ?
O2 P2 C5 C4 3.97(16) . . . . ?
C24 P2 C5 C4 125.35(14) . . . . ?
C18 P2 C5 C4 -119.33(14) . . . . ?
O1 P1 C6 C7 38.38(16) . . . . ?
C12 P1 C6 C7 164.49(14) . . . . ?
C1 P1 C6 C7 -82.01(15) . . . . ?
O1 P1 C6 C11 -143.74(15) . . . . ?
C12 P1 C6 C11 -17.63(17) . . . . ?
C1 P1 C6 C11 95.87(16) . . . . ?
C11 C6 C7 C8 -1.0(3) . . . . ?
P1 C6 C7 C8 176.92(14) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C6 0.7(3) . . . . ?
C7 C6 C11 C10 -0.1(3) . . . . ?
P1 C6 C11 C10 -177.92(15) . . . . ?
O1 P1 C12 C17 -127.42(15) . . . . ?
C6 P1 C12 C17 107.83(16) . . . . ?
C1 P1 C12 C17 -2.75(18) . . . . ?
O1 P1 C12 C13 53.95(17) . . . . ?
C6 P1 C12 C13 -70.80(16) . . . . ?
C1 P1 C12 C13 178.63(15) . . . . ?
C17 C12 C13 C14 -1.2(3) . . . . ?
P1 C12 C13 C14 177.50(17) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C15 C16 C17 C12 0.5(3) . . . . ?
C13 C12 C17 C16 0.8(3) . . . . ?
P1 C12 C17 C16 -177.84(14) . . . . ?
O2 P2 C18 C19 -145.76(15) . . . . ?
C24 P2 C18 C19 89.05(17) . . . . ?
C5 P2 C18 C19 -23.48(18) . . . . ?
O2 P2 C18 C23 33.51(16) . . . . ?
C24 P2 C18 C23 -91.68(15) . . . . ?
C5 P2 C18 C23 155.79(14) . . . . ?
C23 C18 C19 C20 -0.5(3) . . . . ?
P2 C18 C19 C20 178.71(16) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
P2 C18 C23 C22 -178.74(15) . . . . ?
O2 P2 C24 C25 11.10(16) . . . . ?
C18 P2 C24 C25 136.26(14) . . . . ?
C5 P2 C24 C25 -109.15(14) . . . . ?
O2 P2 C24 C29 -172.09(14) . . . . ?
C18 P2 C24 C29 -46.92(16) . . . . ?
C5 P2 C24 C29 67.66(16) . . . . ?
C29 C24 C25 C26 -0.3(3) . . . . ?
P2 C24 C25 C26 176.60(14) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C24 -0.8(3) . . . . ?
C25 C24 C29 C28 1.1(3) . . . . ?
P2 C24 C29 C28 -175.61(14) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.066

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WB O2 2_776 0.83 2.14 2.955(2) 172 ?
O1W H1WA O1 2_666 0.88 1.89 2.763(2) 173 ?

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1521999'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N2 O2 P2'
_chemical_formula_sum            'C36 H26 N2 O2 P2'
_chemical_formula_weight         580.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5375(11)
_cell_length_b                   12.2811(16)
_cell_length_c                   15.439(2)
_cell_angle_alpha                69.800(3)
_cell_angle_beta                 84.355(3)
_cell_angle_gamma                84.962(3)
_cell_volume                     1509.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    237
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16937
_diffrn_reflns_av_unetI/netI     0.2037
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7281
_reflns_number_gt                2882
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7281
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2189
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.74011(14) 0.52208(10) 0.31896(8) 0.0296(3) Uani 1 1 d . . . . .
P2 P 1.13738(16) 0.03696(10) 0.21702(9) 0.0365(4) Uani 1 1 d . . . . .
O1 O 0.6342(3) 0.6097(2) 0.3465(2) 0.0357(8) Uani 1 1 d . . . . .
O2 O 1.2347(4) -0.0698(3) 0.2168(2) 0.0462(9) Uani 1 1 d . . . . .
N1 N 0.7699(4) 0.2864(3) 0.3714(2) 0.0269(9) Uani 1 1 d . . . . .
N2 N 0.9231(4) 0.0974(3) 0.3343(2) 0.0298(9) Uani 1 1 d . . . . .
C1 C 0.7281(5) 0.5352(4) 0.2000(3) 0.0325(11) Uani 1 1 d . . . . .
C2 C 0.8238(6) 0.4680(5) 0.1596(3) 0.0444(13) Uani 1 1 d . . . . .
H2A H 0.9036 0.4166 0.1934 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8052(7) 0.4744(5) 0.0703(4) 0.0574(16) Uani 1 1 d . . . . .
H3A H 0.8721 0.4272 0.0430 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6898(7) 0.5490(5) 0.0201(4) 0.0581(17) Uani 1 1 d . . . . .
H4A H 0.6762 0.5524 -0.0411 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5955(8) 0.6178(5) 0.0594(4) 0.0610(18) Uani 1 1 d . . . . .
H5A H 0.5179 0.6705 0.0244 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6115(6) 0.6117(4) 0.1497(4) 0.0446(14) Uani 1 1 d . . . . .
H6A H 0.5443 0.6589 0.1769 0.054 Uiso 1 1 calc R U . . .
C7 C 0.9431(5) 0.5330(3) 0.3338(3) 0.0246(10) Uani 1 1 d . . . . .
C8 C 1.0253(6) 0.4529(4) 0.4041(3) 0.0364(12) Uani 1 1 d . . . . .
H8A H 0.9761 0.3855 0.4444 0.044 Uiso 1 1 calc R U . . .
C9 C 1.1781(6) 0.4706(4) 0.4158(3) 0.0408(13) Uani 1 1 d . . . . .
H9A H 1.2342 0.4148 0.4634 0.049 Uiso 1 1 calc R U . . .
C10 C 1.2495(6) 0.5692(4) 0.3586(3) 0.0376(12) Uani 1 1 d . . . . .
H10A H 1.3549 0.5808 0.3666 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1684(6) 0.6507(4) 0.2899(4) 0.0419(13) Uani 1 1 d . . . . .
H11A H 1.2171 0.7191 0.2510 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0163(6) 0.6326(4) 0.2778(3) 0.0403(13) Uani 1 1 d . . . . .
H12A H 0.9606 0.6892 0.2305 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6914(5) 0.3745(4) 0.3905(3) 0.0271(10) Uani 1 1 d . . . . .
C14 C 0.5763(5) 0.3625(4) 0.4636(3) 0.0316(11) Uani 1 1 d . . . . .
H14A H 0.5205 0.4287 0.4725 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5460(5) 0.2520(4) 0.5226(3) 0.0326(11) Uani 1 1 d . . . . .
H15A H 0.4690 0.2410 0.5732 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6289(5) 0.1570(4) 0.5074(3) 0.0277(10) Uani 1 1 d . . . . .
C17 C 0.7385(5) 0.1772(3) 0.4292(3) 0.0266(10) Uani 1 1 d . . . . .
C18 C 0.6085(6) 0.0408(4) 0.5701(3) 0.0347(11) Uani 1 1 d . . . . .
H18A H 0.5358 0.0283 0.6228 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6897(5) -0.0500(4) 0.5557(3) 0.0351(12) Uani 1 1 d . . . . .
H19A H 0.6743 -0.1260 0.5983 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8010(5) -0.0339(4) 0.4758(3) 0.0313(11) Uani 1 1 d . . . . .
C21 C 0.8232(5) 0.0787(4) 0.4112(3) 0.0279(10) Uani 1 1 d . . . . .
C22 C 0.8889(6) -0.1275(4) 0.4593(3) 0.0375(12) Uani 1 1 d . . . . .
H22A H 0.8760 -0.2044 0.5010 0.045 Uiso 1 1 calc R U . . .
C23 C 0.9927(6) -0.1085(4) 0.3833(3) 0.0371(12) Uani 1 1 d . . . . .
H23A H 1.0549 -0.1710 0.3722 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0055(5) 0.0067(4) 0.3216(3) 0.0323(11) Uani 1 1 d . . . . .
C25 C 1.0082(6) 0.0910(4) 0.1250(3) 0.0394(12) Uani 1 1 d . . . . .
C26 C 1.0344(8) 0.1904(5) 0.0491(4) 0.0643(18) Uani 1 1 d . . . . .
H26A H 1.1207 0.2355 0.0464 0.077 Uiso 1 1 calc R U . . .
C27 C 0.9359(9) 0.2246(6) -0.0229(4) 0.082(2) Uani 1 1 d . . . . .
H27A H 0.9524 0.2941 -0.0738 0.098 Uiso 1 1 calc R U . . .
C28 C 0.8145(9) 0.1574(6) -0.0203(4) 0.073(2) Uani 1 1 d . . . . .
H28A H 0.7492 0.1790 -0.0707 0.088 Uiso 1 1 calc R U . . .
C29 C 0.7867(7) 0.0601(5) 0.0537(4) 0.0618(17) Uani 1 1 d . . . . .
H29A H 0.7007 0.0153 0.0551 0.074 Uiso 1 1 calc R U . . .
C30 C 0.8811(7) 0.0256(5) 0.1266(4) 0.0527(15) Uani 1 1 d . . . . .
H30A H 0.8601 -0.0425 0.1780 0.063 Uiso 1 1 calc R U . . .
C31 C 1.2560(6) 0.1533(4) 0.2134(3) 0.0322(11) Uani 1 1 d . . . . .
C32 C 1.4162(6) 0.1394(4) 0.1977(3) 0.0391(12) Uani 1 1 d . . . . .
H32A H 1.4609 0.0727 0.1846 0.047 Uiso 1 1 calc R U . . .
C33 C 1.5137(6) 0.2233(4) 0.2010(3) 0.0465(14) Uani 1 1 d . . . . .
H33A H 1.6248 0.2131 0.1909 0.056 Uiso 1 1 calc R U . . .
C34 C 1.4484(7) 0.3207(4) 0.2188(3) 0.0427(13) Uani 1 1 d . . . . .
H34A H 1.5151 0.3770 0.2219 0.051 Uiso 1 1 calc R U . . .
C35 C 1.2880(6) 0.3372(4) 0.2320(3) 0.0394(12) Uani 1 1 d . . . . .
H35A H 1.2438 0.4058 0.2422 0.047 Uiso 1 1 calc R U . . .
C36 C 1.1898(6) 0.2525(4) 0.2304(3) 0.0356(12) Uani 1 1 d . . . . .
H36A H 1.0788 0.2626 0.2408 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.491(3) . ?
P1 C1 1.799(5) . ?
P1 C7 1.793(4) . ?
P1 C13 1.827(4) . ?
P2 O2 1.490(3) . ?
P2 C31 1.805(4) . ?
P2 C25 1.790(5) . ?
P2 C24 1.820(5) . ?
N1 C13 1.327(5) . ?
N1 C17 1.362(5) . ?
N2 C24 1.327(5) . ?
N2 C21 1.356(5) . ?
C1 C2 1.369(7) . ?
C1 C6 1.401(6) . ?
C2 C3 1.379(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.390(6) . ?
C7 C8 1.390(6) . ?
C8 C9 1.380(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(6) . ?
C14 C15 1.378(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15A 0.9500 . ?
C16 C18 1.435(6) . ?
C16 C17 1.417(6) . ?
C17 C21 1.450(6) . ?
C18 C19 1.333(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.448(6) . ?
C19 H19A 0.9500 . ?
C20 C22 1.401(6) . ?
C20 C21 1.414(6) . ?
C22 C23 1.363(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.413(6) . ?
C23 H23A 0.9500 . ?
C25 C30 1.399(7) . ?
C25 C26 1.386(7) . ?
C26 C27 1.386(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.370(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.357(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.372(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.372(6) . ?
C31 C36 1.394(6) . ?
C32 C33 1.397(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.372(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.400(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 112.7(2) . . ?
O1 P1 C7 112.31(19) . . ?
C1 P1 C7 107.0(2) . . ?
O1 P1 C13 110.9(2) . . ?
C1 P1 C13 107.6(2) . . ?
C7 P1 C13 106.04(19) . . ?
O2 P2 C31 112.4(2) . . ?
O2 P2 C25 113.9(2) . . ?
C31 P2 C25 108.4(2) . . ?
O2 P2 C24 110.5(2) . . ?
C31 P2 C24 107.1(2) . . ?
C25 P2 C24 104.1(2) . . ?
C13 N1 C17 117.1(4) . . ?
C24 N2 C21 118.2(4) . . ?
C2 C1 C6 119.6(5) . . ?
C2 C1 P1 121.7(4) . . ?
C6 C1 P1 118.6(4) . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C1 119.1(5) . . ?
C5 C6 H6A 120.5 . . ?
C1 C6 H6A 120.5 . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 P1 117.9(3) . . ?
C8 C7 P1 123.2(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C7 C12 C11 121.1(4) . . ?
C7 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
N1 C13 C14 124.5(4) . . ?
N1 C13 P1 118.2(3) . . ?
C14 C13 P1 117.3(3) . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C18 121.5(4) . . ?
C15 C16 C17 118.4(4) . . ?
C18 C16 C17 120.1(4) . . ?
N1 C17 C21 118.8(4) . . ?
N1 C17 C16 122.2(4) . . ?
C21 C17 C16 119.0(4) . . ?
C19 C18 C16 121.3(4) . . ?
C19 C18 H18A 119.4 . . ?
C16 C18 H18A 119.4 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C22 C20 C19 122.0(4) . . ?
C22 C20 C21 117.8(4) . . ?
C19 C20 C21 120.1(4) . . ?
N2 C21 C17 119.1(4) . . ?
N2 C21 C20 122.1(4) . . ?
C17 C21 C20 118.7(4) . . ?
C23 C22 C20 120.1(4) . . ?
C23 C22 H22A 119.9 . . ?
C20 C22 H22A 119.9 . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
N2 C24 C23 123.4(4) . . ?
N2 C24 P2 116.3(3) . . ?
C23 C24 P2 120.3(4) . . ?
C30 C25 C26 118.4(5) . . ?
C30 C25 P2 118.4(4) . . ?
C26 C25 P2 123.0(4) . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C25 119.9(5) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C32 C31 C36 120.1(4) . . ?
C32 C31 P2 118.0(4) . . ?
C36 C31 P2 121.9(4) . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C31 C36 C35 119.6(5) . . ?
C31 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 C2 175.5(4) . . . . ?
C7 P1 C1 C2 51.6(4) . . . . ?
C13 P1 C1 C2 -62.0(4) . . . . ?
O1 P1 C1 C6 -8.1(4) . . . . ?
C7 P1 C1 C6 -132.0(4) . . . . ?
C13 P1 C1 C6 114.4(4) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
P1 C1 C2 C3 175.7(4) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C4 C5 C6 C1 1.1(8) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
P1 C1 C6 C5 -176.5(4) . . . . ?
O1 P1 C7 C12 -66.5(4) . . . . ?
C1 P1 C7 C12 57.7(4) . . . . ?
C13 P1 C7 C12 172.3(4) . . . . ?
O1 P1 C7 C8 106.8(4) . . . . ?
C1 P1 C7 C8 -129.0(4) . . . . ?
C13 P1 C7 C8 -14.4(4) . . . . ?
C12 C7 C8 C9 -2.0(7) . . . . ?
P1 C7 C8 C9 -175.3(4) . . . . ?
C7 C8 C9 C10 1.0(8) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C8 C7 C12 C11 1.6(7) . . . . ?
P1 C7 C12 C11 175.3(4) . . . . ?
C10 C11 C12 C7 -0.2(8) . . . . ?
C17 N1 C13 C14 -2.1(6) . . . . ?
C17 N1 C13 P1 176.0(3) . . . . ?
O1 P1 C13 N1 176.5(3) . . . . ?
C1 P1 C13 N1 52.9(4) . . . . ?
C7 P1 C13 N1 -61.3(4) . . . . ?
O1 P1 C13 C14 -5.2(4) . . . . ?
C1 P1 C13 C14 -128.9(4) . . . . ?
C7 P1 C13 C14 117.0(3) . . . . ?
N1 C13 C14 C15 2.8(7) . . . . ?
P1 C13 C14 C15 -175.3(3) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C18 176.1(4) . . . . ?
C14 C15 C16 C17 -2.3(7) . . . . ?
C13 N1 C17 C21 -179.3(4) . . . . ?
C13 N1 C17 C16 -0.9(6) . . . . ?
C15 C16 C17 N1 3.1(6) . . . . ?
C18 C16 C17 N1 -175.4(4) . . . . ?
C15 C16 C17 C21 -178.6(4) . . . . ?
C18 C16 C17 C21 3.0(6) . . . . ?
C15 C16 C18 C19 -179.3(4) . . . . ?
C17 C16 C18 C19 -0.9(7) . . . . ?
C16 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C22 179.5(4) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C24 N2 C21 C17 176.6(4) . . . . ?
C24 N2 C21 C20 -2.1(6) . . . . ?
N1 C17 C21 N2 -4.4(6) . . . . ?
C16 C17 C21 N2 177.2(4) . . . . ?
N1 C17 C21 C20 174.4(4) . . . . ?
C16 C17 C21 C20 -4.0(6) . . . . ?
C22 C20 C21 N2 1.3(7) . . . . ?
C19 C20 C21 N2 -178.3(4) . . . . ?
C22 C20 C21 C17 -177.4(4) . . . . ?
C19 C20 C21 C17 3.0(6) . . . . ?
C19 C20 C22 C23 -179.8(4) . . . . ?
C21 C20 C22 C23 0.6(7) . . . . ?
C20 C22 C23 C24 -1.6(7) . . . . ?
C21 N2 C24 C23 1.0(7) . . . . ?
C21 N2 C24 P2 179.9(3) . . . . ?
C22 C23 C24 N2 0.9(7) . . . . ?
C22 C23 C24 P2 -178.0(4) . . . . ?
O2 P2 C24 N2 173.8(3) . . . . ?
C31 P2 C24 N2 51.1(4) . . . . ?
C25 P2 C24 N2 -63.6(4) . . . . ?
O2 P2 C24 C23 -7.3(5) . . . . ?
C31 P2 C24 C23 -130.0(4) . . . . ?
C25 P2 C24 C23 115.4(4) . . . . ?
O2 P2 C25 C30 68.6(5) . . . . ?
C31 P2 C25 C30 -165.5(4) . . . . ?
C24 P2 C25 C30 -51.7(4) . . . . ?
O2 P2 C25 C26 -106.8(5) . . . . ?
C31 P2 C25 C26 19.1(5) . . . . ?
C24 P2 C25 C26 132.8(5) . . . . ?
C30 C25 C26 C27 0.6(9) . . . . ?
P2 C25 C26 C27 176.1(5) . . . . ?
C25 C26 C27 C28 -2.1(10) . . . . ?
C26 C27 C28 C29 2.4(11) . . . . ?
C27 C28 C29 C30 -1.3(10) . . . . ?
C28 C29 C30 C25 -0.1(9) . . . . ?
C26 C25 C30 C29 0.5(8) . . . . ?
P2 C25 C30 C29 -175.2(4) . . . . ?
O2 P2 C31 C32 9.1(4) . . . . ?
C25 P2 C31 C32 -117.6(4) . . . . ?
C24 P2 C31 C32 130.6(4) . . . . ?
O2 P2 C31 C36 -167.8(4) . . . . ?
C25 P2 C31 C36 65.5(4) . . . . ?
C24 P2 C31 C36 -46.3(4) . . . . ?
C36 C31 C32 C33 1.6(7) . . . . ?
P2 C31 C32 C33 -175.4(4) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C33 C34 C35 C36 2.1(7) . . . . ?
C32 C31 C36 C35 -0.5(7) . . . . ?
P2 C31 C36 C35 176.3(3) . . . . ?
C34 C35 C36 C31 -1.3(7) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.067

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1522001'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H17 N2 O2 P'
_chemical_formula_sum            'C24 H17 N2 O2 P'
_chemical_formula_weight         396.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.100(3)
_cell_length_b                   10.175(3)
_cell_length_c                   11.792(2)
_cell_angle_alpha                90.29(3)
_cell_angle_beta                 104.27(3)
_cell_angle_gamma                91.442(19)
_cell_volume                     941.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    247
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10451
_diffrn_reflns_av_unetI/netI     0.1290
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4941
_reflns_number_gt                2882
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4941
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.01548(9) 0.19887(7) 0.18465(6) 0.01537(18) Uani 1 1 d . . . . .
O1 O -0.1243(2) 0.11990(17) 0.10678(15) 0.0206(4) Uani 1 1 d . . . . .
O2 O 0.6643(2) 0.48864(19) 0.60510(16) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.2269(3) 0.1787(2) 0.40042(18) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.1065(3) 0.1133(3) 0.3210(2) 0.0151(6) Uani 1 1 d . . . . .
C3 C 0.0551(3) -0.0181(3) 0.3342(2) 0.0175(6) Uani 1 1 d . . . . .
H3 H -0.031(3) -0.057(2) 0.276(2) 0.012(7) Uiso 1 1 d . . . . .
C4A C 0.2602(3) -0.0195(3) 0.5208(2) 0.0170(6) Uani 1 1 d . . . . .
C4B C 0.3033(3) 0.1127(3) 0.4991(2) 0.0162(6) Uani 1 1 d . . . . .
C4 C 0.1335(4) -0.0836(3) 0.4337(2) 0.0209(6) Uani 1 1 d . . . . .
H4 H 0.101(3) -0.173(3) 0.445(2) 0.019(7) Uiso 1 1 d . . . . .
C5 C 0.3456(4) -0.0797(3) 0.6278(2) 0.0218(6) Uani 1 1 d . . . . .
H5 H 0.316(3) -0.165(3) 0.640(2) 0.023(8) Uiso 1 1 d . . . . .
C6B C 0.4351(3) 0.1817(3) 0.5835(2) 0.0166(6) Uani 1 1 d . . . . .
C6A C 0.5150(3) 0.1203(3) 0.6882(2) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.4666(4) -0.0113(3) 0.7087(2) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.524(3) -0.051(3) 0.780(2) 0.020(7) Uiso 1 1 d . . . . .
C7 C 0.6474(4) 0.1939(3) 0.7696(2) 0.0236(7) Uani 1 1 d . . . . .
H7 H 0.699(3) 0.145(3) 0.844(2) 0.024(8) Uiso 1 1 d . . . . .
C8 C 0.6961(4) 0.3154(3) 0.7445(2) 0.0233(7) Uani 1 1 d . . . . .
H8 H 0.785(4) 0.359(3) 0.796(2) 0.028(8) Uiso 1 1 d . . . . .
C9 C 0.6181(3) 0.3791(3) 0.6341(2) 0.0201(6) Uani 1 1 d . . . . .
N10 N 0.4866(3) 0.3074(2) 0.56107(19) 0.0183(5) Uani 1 1 d . . . . .
H10N H 0.434(4) 0.346(3) 0.498(2) 0.022(8) Uiso 1 1 d . . . . .
C10 C 0.1960(3) 0.2248(2) 0.1227(2) 0.0150(6) Uani 1 1 d . . . . .
C11 C 0.3246(3) 0.3193(3) 0.1685(2) 0.0182(6) Uani 1 1 d . . . . .
H11 H 0.315(3) 0.380(3) 0.231(2) 0.024(8) Uiso 1 1 d . . . . .
C12 C 0.4699(4) 0.3267(3) 0.1256(2) 0.0225(6) Uani 1 1 d . . . . .
H12 H 0.555(4) 0.392(3) 0.157(2) 0.022(8) Uiso 1 1 d . . . . .
C13 C 0.4882(4) 0.2404(3) 0.0377(2) 0.0230(6) Uani 1 1 d . . . . .
H13 H 0.591(4) 0.240(3) 0.011(2) 0.027(8) Uiso 1 1 d . . . . .
C14 C 0.3608(4) 0.1475(3) -0.0088(2) 0.0215(6) Uani 1 1 d . . . . .
H14 H 0.368(3) 0.089(2) -0.066(2) 0.013(7) Uiso 1 1 d . . . . .
C15 C 0.2147(4) 0.1395(3) 0.0334(2) 0.0178(6) Uani 1 1 d . . . . .
H15 H 0.127(3) 0.076(3) 0.000(2) 0.025(8) Uiso 1 1 d . . . . .
C16 C -0.0503(3) 0.3580(3) 0.2230(2) 0.0144(5) Uani 1 1 d . . . . .
C17 C -0.0756(3) 0.3907(3) 0.3324(2) 0.0194(6) Uani 1 1 d . . . . .
H17 H -0.045(3) 0.332(3) 0.398(2) 0.017(7) Uiso 1 1 d . . . . .
C18 C -0.1451(4) 0.5109(3) 0.3509(3) 0.0236(6) Uani 1 1 d . . . . .
H18 H -0.164(3) 0.537(3) 0.428(2) 0.020(7) Uiso 1 1 d . . . . .
C19 C -0.1853(4) 0.6003(3) 0.2605(3) 0.0241(7) Uani 1 1 d . . . . .
H19 H -0.233(4) 0.686(3) 0.275(2) 0.031(8) Uiso 1 1 d . . . . .
C20 C -0.1594(4) 0.5695(3) 0.1508(3) 0.0236(7) Uani 1 1 d . . . . .
H20 H -0.188(3) 0.632(3) 0.089(2) 0.024(8) Uiso 1 1 d . . . . .
C21 C -0.0932(3) 0.4489(3) 0.1322(2) 0.0198(6) Uani 1 1 d . . . . .
H21 H -0.077(3) 0.425(3) 0.054(2) 0.026(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4848(19) . ?
P1 C10 1.803(3) . ?
P1 C16 1.806(3) . ?
P1 C2 1.830(3) . ?
O2 C9 1.243(3) . ?
N1 C2 1.335(3) . ?
N1 C4B 1.365(3) . ?
C2 C3 1.411(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.93(2) . ?
C4A C4 1.404(4) . ?
C4A C4B 1.422(4) . ?
C4A C5 1.430(4) . ?
C4B C6B 1.433(4) . ?
C4 H4 0.96(3) . ?
C5 C6 1.361(4) . ?
C5 H5 0.92(3) . ?
C6B N10 1.382(3) . ?
C6B C6A 1.402(3) . ?
C6A C6 1.425(4) . ?
C6A C7 1.441(4) . ?
C6 H6 0.95(3) . ?
C7 C8 1.344(4) . ?
C7 H7 1.01(3) . ?
C8 C9 1.462(4) . ?
C8 H8 0.92(3) . ?
C9 N10 1.383(3) . ?
N10 H10N 0.86(3) . ?
C10 C15 1.401(3) . ?
C10 C11 1.403(4) . ?
C11 C12 1.391(4) . ?
C11 H11 0.98(3) . ?
C12 C13 1.393(4) . ?
C12 H12 0.95(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.96(3) . ?
C14 C15 1.393(4) . ?
C14 H14 0.91(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.402(4) . ?
C17 C18 1.397(4) . ?
C17 H17 0.97(3) . ?
C18 C19 1.386(4) . ?
C18 H18 0.99(3) . ?
C19 C20 1.396(4) . ?
C19 H19 0.99(3) . ?
C20 C21 1.389(4) . ?
C20 H20 0.96(3) . ?
C21 H21 0.99(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C10 112.72(11) . . ?
O1 P1 C16 113.33(11) . . ?
C10 P1 C16 107.71(12) . . ?
O1 P1 C2 111.66(12) . . ?
C10 P1 C2 103.18(12) . . ?
C16 P1 C2 107.61(12) . . ?
C2 N1 C4B 117.1(2) . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 P1 116.66(19) . . ?
C3 C2 P1 119.5(2) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 122.6(15) . . ?
C2 C3 H3 118.8(15) . . ?
C4 C4A C4B 116.9(2) . . ?
C4 C4A C5 123.7(3) . . ?
C4B C4A C5 119.4(2) . . ?
N1 C4B C4A 123.5(2) . . ?
N1 C4B C6B 117.3(2) . . ?
C4A C4B C6B 119.2(2) . . ?
C3 C4 C4A 120.2(3) . . ?
C3 C4 H4 120.4(16) . . ?
C4A C4 H4 119.4(15) . . ?
C6 C5 C4A 120.5(3) . . ?
C6 C5 H5 121.8(17) . . ?
C4A C5 H5 117.7(17) . . ?
N10 C6B C6A 119.8(2) . . ?
N10 C6B C4B 120.3(2) . . ?
C6A C6B C4B 119.9(2) . . ?
C6B C6A C6 119.6(2) . . ?
C6B C6A C7 117.6(3) . . ?
C6 C6A C7 122.9(2) . . ?
C5 C6 C6A 121.3(3) . . ?
C5 C6 H6 121.0(17) . . ?
C6A C6 H6 117.7(17) . . ?
C8 C7 C6A 121.2(3) . . ?
C8 C7 H7 124.7(16) . . ?
C6A C7 H7 114.1(16) . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.9(18) . . ?
C9 C8 H8 118.0(18) . . ?
O2 C9 N10 121.1(2) . . ?
O2 C9 C8 124.1(2) . . ?
N10 C9 C8 114.8(3) . . ?
C6B N10 C9 124.6(2) . . ?
C6B N10 H10N 119.7(19) . . ?
C9 N10 H10N 115.8(19) . . ?
C15 C10 C11 119.5(2) . . ?
C15 C10 P1 118.3(2) . . ?
C11 C10 P1 121.9(2) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 119.1(16) . . ?
C10 C11 H11 121.1(16) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 118.9(17) . . ?
C13 C12 H12 120.8(17) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 118.7(17) . . ?
C12 C13 H13 120.9(17) . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 123.0(16) . . ?
C15 C14 H14 117.1(16) . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 H15 119.2(17) . . ?
C10 C15 H15 120.5(17) . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 P1 124.4(2) . . ?
C21 C16 P1 116.5(2) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 121.5(16) . . ?
C18 C17 H17 117.7(16) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 117.7(16) . . ?
C17 C18 H18 122.5(16) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.0(17) . . ?
C20 C19 H19 120.9(17) . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 121.0(17) . . ?
C19 C20 H20 119.1(17) . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 H21 120.9(16) . . ?
C16 C21 H21 118.4(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4B N1 C2 C3 0.2(4) . . . . ?
C4B N1 C2 P1 -175.86(18) . . . . ?
O1 P1 C2 N1 -176.32(18) . . . . ?
C10 P1 C2 N1 62.4(2) . . . . ?
C16 P1 C2 N1 -51.4(2) . . . . ?
O1 P1 C2 C3 7.4(2) . . . . ?
C10 P1 C2 C3 -113.9(2) . . . . ?
C16 P1 C2 C3 132.4(2) . . . . ?
N1 C2 C3 C4 -0.5(4) . . . . ?
P1 C2 C3 C4 175.5(2) . . . . ?
C2 N1 C4B C4A -0.5(4) . . . . ?
C2 N1 C4B C6B 178.7(2) . . . . ?
C4 C4A C4B N1 0.9(4) . . . . ?
C5 C4A C4B N1 -179.0(2) . . . . ?
C4 C4A C4B C6B -178.3(2) . . . . ?
C5 C4A C4B C6B 1.8(4) . . . . ?
C2 C3 C4 C4A 1.0(4) . . . . ?
C4B C4A C4 C3 -1.2(4) . . . . ?
C5 C4A C4 C3 178.8(3) . . . . ?
C4 C4A C5 C6 -179.6(3) . . . . ?
C4B C4A C5 C6 0.3(4) . . . . ?
N1 C4B C6B N10 -3.3(4) . . . . ?
C4A C4B C6B N10 175.9(2) . . . . ?
N1 C4B C6B C6A 178.2(2) . . . . ?
C4A C4B C6B C6A -2.6(4) . . . . ?
N10 C6B C6A C6 -177.3(2) . . . . ?
C4B C6B C6A C6 1.3(4) . . . . ?
N10 C6B C6A C7 1.1(4) . . . . ?
C4B C6B C6A C7 179.6(2) . . . . ?
C4A C5 C6 C6A -1.7(4) . . . . ?
C6B C6A C6 C5 0.9(4) . . . . ?
C7 C6A C6 C5 -177.4(3) . . . . ?
C6B C6A C7 C8 -2.0(4) . . . . ?
C6 C6A C7 C8 176.3(3) . . . . ?
C6A C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 O2 -176.6(3) . . . . ?
C7 C8 C9 N10 2.7(4) . . . . ?
C6A C6B N10 C9 1.9(4) . . . . ?
C4B C6B N10 C9 -176.6(2) . . . . ?
O2 C9 N10 C6B 175.6(2) . . . . ?
C8 C9 N10 C6B -3.8(4) . . . . ?
O1 P1 C10 C15 -20.2(2) . . . . ?
C16 P1 C10 C15 -146.0(2) . . . . ?
C2 P1 C10 C15 100.4(2) . . . . ?
O1 P1 C10 C11 165.8(2) . . . . ?
C16 P1 C10 C11 40.0(2) . . . . ?
C2 P1 C10 C11 -73.6(2) . . . . ?
C15 C10 C11 C12 -0.5(4) . . . . ?
P1 C10 C11 C12 173.4(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C10 -0.1(4) . . . . ?
C11 C10 C15 C14 0.7(4) . . . . ?
P1 C10 C15 C14 -173.5(2) . . . . ?
O1 P1 C16 C17 105.9(2) . . . . ?
C10 P1 C16 C17 -128.7(2) . . . . ?
C2 P1 C16 C17 -18.0(3) . . . . ?
O1 P1 C16 C21 -67.9(2) . . . . ?
C10 P1 C16 C21 57.5(2) . . . . ?
C2 P1 C16 C21 168.12(19) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
P1 C16 C17 C18 -172.6(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C17 C16 C21 C20 0.1(4) . . . . ?
P1 C16 C21 C20 174.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N(10) H(10N) O(2) 2_666 0.86(3) 2.13(3) 2.937(3) 155(3) ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.073

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1522000'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 N2 O2 P2, 2(C4 H8 O2)'
_chemical_formula_sum            'C42 H42 N2 O6 P2'
_chemical_formula_weight         732.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6373(6)
_cell_length_b                   20.0602(14)
_cell_length_c                   11.4415(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.8510(16)
_cell_angle_gamma                90
_cell_volume                     1897.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    361
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21684
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4582
_reflns_number_gt                3519
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+2.0448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4582
_refine_ls_number_parameters     254
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.14819(6) 0.59770(3) 0.36856(5) 0.01446(15) Uani 1 1 d . . . . .
O1 O 0.09599(18) 0.59506(7) 0.48148(14) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.0671(2) 0.53965(9) 0.14670(16) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.0485(2) 0.53411(10) 0.25911(19) 0.0158(4) Uani 1 1 d . . . . .
C2 C -0.0461(3) 0.48560(11) 0.29181(19) 0.0183(4) Uani 1 1 d . . . . .
H2A H -0.0552 0.4831 0.3725 0.022 Uiso 1 1 calc R U . . .
C3 C -0.1268(3) 0.44080(11) 0.2022(2) 0.0228(5) Uani 1 1 d . . . . .
H3A H -0.1930 0.4070 0.2208 0.027 Uiso 1 1 calc R U . . .
C4 C -0.1104(3) 0.44571(11) 0.0854(2) 0.0217(5) Uani 1 1 d . . . . .
H4A H -0.1652 0.4156 0.0229 0.026 Uiso 1 1 calc R U . . .
C5 C -0.0112(2) 0.49597(10) 0.06177(18) 0.0161(4) Uani 1 1 d . . . . .
C6 C 0.0936(2) 0.67481(10) 0.28518(19) 0.0165(4) Uani 1 1 d . . . . .
C7 C 0.1679(3) 0.69684(12) 0.1986(2) 0.0230(5) Uani 1 1 d . . . . .
H7A H 0.2535 0.6718 0.1836 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1161(3) 0.75536(12) 0.1348(2) 0.0260(5) Uani 1 1 d . . . . .
H8A H 0.1666 0.7705 0.0761 0.031 Uiso 1 1 calc R U . . .
C9 C -0.0089(3) 0.79184(12) 0.1562(2) 0.0281(5) Uani 1 1 d . . . . .
H9A H -0.0444 0.8318 0.1119 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0822(3) 0.77041(13) 0.2418(2) 0.0313(6) Uani 1 1 d . . . . .
H10A H -0.1676 0.7958 0.2566 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0314(3) 0.71180(12) 0.3066(2) 0.0229(5) Uani 1 1 d . . . . .
H11A H -0.0822 0.6971 0.3654 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3634(3) 0.58724(10) 0.3987(2) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.4386(3) 0.57259(12) 0.3090(2) 0.0225(5) Uani 1 1 d . . . . .
H13A H 0.3754 0.5656 0.2269 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6064(3) 0.56832(13) 0.3402(2) 0.0268(5) Uani 1 1 d . . . . .
H14A H 0.6576 0.5587 0.2790 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6991(3) 0.57800(12) 0.4598(2) 0.0264(5) Uani 1 1 d . . . . .
H15A H 0.8137 0.5753 0.4804 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6250(3) 0.59154(12) 0.5491(2) 0.0266(5) Uani 1 1 d . . . . .
H16A H 0.6889 0.5977 0.6313 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4572(3) 0.59625(11) 0.5195(2) 0.0215(5) Uani 1 1 d . . . . .
H17A H 0.4068 0.6056 0.5812 0.026 Uiso 1 1 calc R U . . .
O1S O 0.4586(13) 0.8656(7) 0.4981(19) 0.064(2) Uani 0.578(3) 1 d D . P A 1
O2S O 0.6901(5) 0.7855(2) 0.4235(4) 0.0610(10) Uani 0.578(3) 1 d D . P A 1
C1S C 0.6282(8) 0.8743(4) 0.5423(7) 0.0663(18) Uani 0.578(3) 1 d D . P A 1
H1SA H 0.6679 0.8494 0.6200 0.080 Uiso 0.578(3) 1 calc R U P A 1
H1SB H 0.6504 0.9221 0.5612 0.080 Uiso 0.578(3) 1 calc R U P A 1
C2S C 0.7239(8) 0.8528(3) 0.4601(7) 0.0670(16) Uani 0.578(3) 1 d D . P A 1
H2SA H 0.6979 0.8818 0.3870 0.080 Uiso 0.578(3) 1 calc R U P A 1
H2SB H 0.8407 0.8576 0.5029 0.080 Uiso 0.578(3) 1 calc R U P A 1
C3S C 0.5166(11) 0.7752(7) 0.3687(11) 0.082(2) Uani 0.578(3) 1 d D . P A 1
H3SA H 0.4896 0.7280 0.3460 0.099 Uiso 0.578(3) 1 calc R U P A 1
H3SB H 0.4712 0.8044 0.2972 0.099 Uiso 0.578(3) 1 calc R U P A 1
C4S C 0.466(2) 0.7957(11) 0.4765(17) 0.082(4) Uani 0.578(3) 1 d D . P A 1
H4SA H 0.3582 0.7765 0.4684 0.099 Uiso 0.578(3) 1 calc R U P A 1
H4SD H 0.5425 0.7755 0.5498 0.099 Uiso 0.578(3) 1 calc R U P A 1
O1S' O 0.476(2) 0.8533(10) 0.525(3) 0.064(2) Uani 0.422(3) 1 d D . P A 2
O2S' O 0.6329(7) 0.8354(3) 0.3533(6) 0.0610(10) Uani 0.422(3) 1 d D . P A 2
C1S' C 0.5728(14) 0.9062(5) 0.5042(9) 0.0663(18) Uani 0.422(3) 1 d D . P A 2
H1SC H 0.6756 0.9070 0.5711 0.080 Uiso 0.422(3) 1 calc R U P A 2
H1SD H 0.5161 0.9488 0.5066 0.080 Uiso 0.422(3) 1 calc R U P A 2
C2S' C 0.6094(12) 0.9014(4) 0.3882(9) 0.0670(16) Uani 0.422(3) 1 d D . P A 2
H2SC H 0.5196 0.9217 0.3238 0.080 Uiso 0.422(3) 1 calc R U P A 2
H2SD H 0.7084 0.9275 0.3935 0.080 Uiso 0.422(3) 1 calc R U P A 2
C3S' C 0.557(2) 0.7822(9) 0.3995(15) 0.082(2) Uani 0.422(3) 1 d D . P A 2
H3SC H 0.6430 0.7588 0.4622 0.099 Uiso 0.422(3) 1 calc R U P A 2
H3SD H 0.5155 0.7503 0.3315 0.099 Uiso 0.422(3) 1 calc R U P A 2
C4S' C 0.423(3) 0.7949(16) 0.454(3) 0.082(4) Uani 0.422(3) 1 d D . P A 2
H4SB H 0.3192 0.8029 0.3898 0.099 Uiso 0.422(3) 1 calc R U P A 2
H4SC H 0.4087 0.7571 0.5057 0.099 Uiso 0.422(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4877(15) . ?
P1 C12 1.802(2) . ?
P1 C6 1.807(2) . ?
P1 C1 1.820(2) . ?
N1 C5 1.337(3) . ?
N1 C1 1.346(3) . ?
C1 C2 1.390(3) . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(3) . ?
C4 H4A 0.9500 . ?
C5 C5 1.490(4) 3_565 ?
C6 C11 1.390(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.387(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(3) . ?
C12 C17 1.396(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
O1S C1S 1.415(9) . ?
O1S C4S 1.428(9) . ?
O2S C2S 1.419(6) . ?
O2S C3S 1.462(8) . ?
C1S C2S 1.484(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.480(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SD 0.9900 . ?
O1S' C1S' 1.410(9) . ?
O1S' C4S' 1.425(10) . ?
O2S' C2S' 1.413(8) . ?
O2S' C3S' 1.433(10) . ?
C1S' C2S' 1.454(8) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S' C4S' 1.489(10) . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C4S' H4SB 0.9900 . ?
C4S' H4SC 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C12 112.64(10) . . ?
O1 P1 C6 113.01(9) . . ?
C12 P1 C6 107.31(10) . . ?
O1 P1 C1 111.74(9) . . ?
C12 P1 C1 107.84(9) . . ?
C6 P1 C1 103.76(10) . . ?
C5 N1 C1 117.71(18) . . ?
N1 C1 C2 123.86(19) . . ?
N1 C1 P1 115.84(15) . . ?
C2 C1 P1 120.23(16) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 122.74(19) . . ?
N1 C5 C5 116.2(2) . 3_565 ?
C4 C5 C5 121.1(2) . 3_565 ?
C11 C6 C7 119.7(2) . . ?
C11 C6 P1 117.46(16) . . ?
C7 C6 P1 122.78(16) . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C6 C11 C10 119.9(2) . . ?
C6 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C17 119.6(2) . . ?
C13 C12 P1 123.90(17) . . ?
C17 C12 P1 116.44(17) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C12 119.8(2) . . ?
C16 C17 H17A 120.1 . . ?
C12 C17 H17A 120.1 . . ?
C1S O1S C4S 95.0(13) . . ?
C2S O2S C3S 111.1(7) . . ?
O1S C1S C2S 116.5(12) . . ?
O1S C1S H1SA 108.2 . . ?
C2S C1S H1SA 108.2 . . ?
O1S C1S H1SB 108.2 . . ?
C2S C1S H1SB 108.2 . . ?
H1SA C1S H1SB 107.3 . . ?
O2S C2S C1S 111.0(5) . . ?
O2S C2S H2SA 109.4 . . ?
C1S C2S H2SA 109.4 . . ?
O2S C2S H2SB 109.4 . . ?
C1S C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?
O2S C3S C4S 96.6(10) . . ?
O2S C3S H3SA 112.4 . . ?
C4S C3S H3SA 112.4 . . ?
O2S C3S H3SB 112.4 . . ?
C4S C3S H3SB 112.4 . . ?
H3SA C3S H3SB 110.0 . . ?
O1S C4S C3S 117(2) . . ?
O1S C4S H4SA 108.0 . . ?
C3S C4S H4SA 108.0 . . ?
O1S C4S H4SD 108.0 . . ?
C3S C4S H4SD 108.0 . . ?
H4SA C4S H4SD 107.2 . . ?
C1S' O1S' C4S' 129(3) . . ?
C2S' O2S' C3S' 118.4(10) . . ?
O1S' C1S' C2S' 113.4(16) . . ?
O1S' C1S' H1SC 108.9 . . ?
C2S' C1S' H1SC 108.9 . . ?
O1S' C1S' H1SD 108.9 . . ?
C2S' C1S' H1SD 108.9 . . ?
H1SC C1S' H1SD 107.7 . . ?
O2S' C2S' C1S' 114.0(8) . . ?
O2S' C2S' H2SC 108.7 . . ?
C1S' C2S' H2SC 108.7 . . ?
O2S' C2S' H2SD 108.7 . . ?
C1S' C2S' H2SD 108.7 . . ?
H2SC C2S' H2SD 107.6 . . ?
O2S' C3S' C4S' 121(2) . . ?
O2S' C3S' H3SC 107.0 . . ?
C4S' C3S' H3SC 107.0 . . ?
O2S' C3S' H3SD 107.0 . . ?
C4S' C3S' H3SD 107.0 . . ?
H3SC C3S' H3SD 106.7 . . ?
O1S' C4S' C3S' 102(3) . . ?
O1S' C4S' H4SB 111.3 . . ?
C3S' C4S' H4SB 111.3 . . ?
O1S' C4S' H4SC 111.3 . . ?
C3S' C4S' H4SC 111.3 . . ?
H4SB C4S' H4SC 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.4(3) . . . . ?
C5 N1 C1 P1 -176.57(15) . . . . ?
O1 P1 C1 N1 169.28(14) . . . . ?
C12 P1 C1 N1 -66.40(17) . . . . ?
C6 P1 C1 N1 47.22(17) . . . . ?
O1 P1 C1 C2 -7.8(2) . . . . ?
C12 P1 C1 C2 116.48(18) . . . . ?
C6 P1 C1 C2 -129.90(17) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
P1 C1 C2 C3 176.27(17) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
C1 N1 C5 C5 179.5(2) . . . 3_565 ?
C3 C4 C5 N1 -0.5(3) . . . . ?
C3 C4 C5 C5 -179.9(2) . . . 3_565 ?
O1 P1 C6 C11 -21.3(2) . . . . ?
C12 P1 C6 C11 -146.05(18) . . . . ?
C1 P1 C6 C11 99.95(18) . . . . ?
O1 P1 C6 C7 160.93(18) . . . . ?
C12 P1 C6 C7 36.2(2) . . . . ?
C1 P1 C6 C7 -77.8(2) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
P1 C6 C7 C8 177.70(18) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C7 C6 C11 C10 0.1(4) . . . . ?
P1 C6 C11 C10 -177.79(19) . . . . ?
C9 C10 C11 C6 0.1(4) . . . . ?
O1 P1 C12 C13 164.79(18) . . . . ?
C6 P1 C12 C13 -70.2(2) . . . . ?
C1 P1 C12 C13 41.0(2) . . . . ?
O1 P1 C12 C17 -16.8(2) . . . . ?
C6 P1 C12 C17 108.20(18) . . . . ?
C1 P1 C12 C17 -140.57(17) . . . . ?
C17 C12 C13 C14 -1.2(3) . . . . ?
P1 C12 C13 C14 177.17(18) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C12 0.0(4) . . . . ?
C13 C12 C17 C16 1.0(3) . . . . ?
P1 C12 C17 C16 -177.52(18) . . . . ?
C4S O1S C1S C2S 56.2(14) . . . . ?
C3S O2S C2S C1S 54.5(10) . . . . ?
O1S C1S C2S O2S -54.4(11) . . . . ?
C2S O2S C3S C4S -59.7(12) . . . . ?
C1S O1S C4S C3S -74.9(15) . . . . ?
O2S C3S C4S O1S 78.8(14) . . . . ?
C4S' O1S' C1S' C2S' 5(2) . . . . ?
C3S' O2S' C2S' C1S' 25.7(13) . . . . ?
O1S' C1S' C2S' O2S' -35.9(15) . . . . ?
C2S' O2S' C3S' C4S' 16(2) . . . . ?
C1S' O1S' C4S' C3S' 31(3) . . . . ?
O2S' C3S' C4S' O1S' -42(3) . . . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.076

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1521998'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 Eu F9 N2 O9 P2, H2 O'
_chemical_formula_sum            'C42 H30 Eu F9 N2 O10 P2'
_chemical_formula_weight         1107.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.8440(13)
_cell_length_b                   13.4298(9)
_cell_length_c                   16.6234(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4430.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    789
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.585
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35051
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11776
_reflns_number_gt                8620
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3378 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11776
_refine_ls_number_parameters     622
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.66441(2) 0.23433(2) 0.03556(4) 0.01746(8) Uani 1 1 d . . . . .
P1 P 0.73081(10) 0.38347(15) 0.18801(13) 0.0218(4) Uani 1 1 d . . . . .
P2 P 0.54498(11) 0.14375(16) -0.09761(14) 0.0250(5) Uani 1 1 d . . . . .
O1 O 0.7418(3) 0.3090(5) 0.1221(4) 0.0253(15) Uani 1 1 d . . . . .
O2 O 0.6167(3) 0.1423(5) -0.0699(4) 0.0223(15) Uani 1 1 d . . . . .
N1 N 0.6054(3) 0.3348(5) 0.1543(4) 0.0186(14) Uani 1 1 d . . . . .
N2 N 0.5316(3) 0.2395(4) 0.0412(7) 0.0193(12) Uani 1 1 d . . . . .
C1 C 0.5372(4) 0.3334(6) 0.1631(5) 0.0195(16) Uani 1 1 d . . . . .
C2 C 0.6408(4) 0.3860(6) 0.2089(5) 0.0236(18) Uani 1 1 d . . . . .
C3 C 0.6116(4) 0.4340(6) 0.2740(5) 0.0259(18) Uani 1 1 d . . . . .
H3A H 0.6388 0.4677 0.3124 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5439(4) 0.4322(6) 0.2821(5) 0.0268(19) Uani 1 1 d . . . . .
H4A H 0.5233 0.4654 0.3261 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5039(4) 0.3818(6) 0.2262(5) 0.0245(18) Uani 1 1 d . . . . .
C6 C 0.4329(5) 0.3777(7) 0.2313(5) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.4109 0.4082 0.2757 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3956(4) 0.3312(7) 0.1744(6) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.3479 0.3304 0.1787 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4276(4) 0.2834(6) 0.1082(6) 0.0270(19) Uani 1 1 d . . . . .
C9 C 0.3914(4) 0.2357(6) 0.0458(10) 0.031(3) Uani 1 1 d . . . . .
H9A H 0.3436 0.2333 0.0481 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4234(4) 0.1939(7) -0.0163(5) 0.0273(19) Uani 1 1 d . . . . .
H10A H 0.3991 0.1634 -0.0589 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4948(4) 0.1967(6) -0.0164(5) 0.0224(17) Uani 1 1 d . . . . .
C12 C 0.4980(4) 0.2833(6) 0.1019(5) 0.0211(17) Uani 1 1 d . . . . .
C13 C 0.7716(4) 0.3495(6) 0.2794(5) 0.0261(19) Uani 1 1 d . . . . .
C14 C 0.7609(5) 0.2543(6) 0.3064(5) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.7332 0.2103 0.2763 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7900(5) 0.2221(7) 0.3766(6) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.7831 0.1557 0.3945 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8290(5) 0.2862(7) 0.4208(6) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.8491 0.2640 0.4694 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8390(5) 0.3814(9) 0.3954(8) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.8655 0.4256 0.4268 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8108(5) 0.4140(7) 0.3244(6) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.8182 0.4803 0.3065 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7540(4) 0.5055(6) 0.1566(5) 0.0283(19) Uani 1 1 d . . . . .
C20 C 0.7428(5) 0.5898(7) 0.2031(6) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.7237 0.5838 0.2553 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7595(6) 0.6825(8) 0.1728(8) 0.054(3) Uani 1 1 d . . . . .
H21A H 0.7524 0.7405 0.2044 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7867(6) 0.6903(9) 0.0964(8) 0.066(4) Uani 1 1 d . . . . .
H22A H 0.7982 0.7540 0.0757 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7971(5) 0.6084(8) 0.0510(7) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.8154 0.6151 -0.0015 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7813(5) 0.5144(8) 0.0801(6) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.7890 0.4569 0.0481 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5355(4) 0.2213(7) -0.1835(5) 0.030(2) Uani 1 1 d . . . . .
C26 C 0.4737(5) 0.2406(8) -0.2194(6) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.4341 0.2097 -0.1991 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4694(5) 0.3040(8) -0.2842(6) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.4270 0.3163 -0.3087 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5260(6) 0.3492(8) -0.3133(7) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.5228 0.3926 -0.3582 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5864(6) 0.3325(9) -0.2785(7) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.6253 0.3652 -0.2987 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5924(5) 0.2679(8) -0.2135(6) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.6352 0.2559 -0.1898 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5098(4) 0.0235(6) -0.1158(6) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.4917(5) -0.0353(6) -0.0518(6) 0.036(2) Uani 1 1 d . . . . .
H32A H 0.4953 -0.0102 0.0015 0.043 Uiso 1 1 calc R U . . .
C33 C 0.4683(6) -0.1305(8) -0.0645(9) 0.062(4) Uani 1 1 d . . . . .
H33A H 0.4555 -0.1703 -0.0198 0.074 Uiso 1 1 calc R U . . .
C34 C 0.4633(6) -0.1679(8) -0.1391(10) 0.068(4) Uani 1 1 d . . . . .
H34A H 0.4469 -0.2335 -0.1474 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4823(7) -0.1098(9) -0.2036(9) 0.068(4) Uani 1 1 d . . . . .
H35A H 0.4789 -0.1370 -0.2562 0.082 Uiso 1 1 calc R U . . .
C36 C 0.5060(6) -0.0134(8) -0.1950(7) 0.049(3) Uani 1 1 d . . . . .
H36A H 0.5191 0.0257 -0.2400 0.059 Uiso 1 1 calc R U . . .
O1W O 0.7478(3) 0.2754(5) -0.0663(4) 0.0284(16) Uani 1 1 d . . . . .
H1WA H 0.7531 0.3100 -0.1050 0.034 Uiso 1 1 d R U . . .
H1WB H 0.7635 0.2210 -0.0726 0.034 Uiso 1 1 d R U . . .
F1A F 0.7895(6) -0.0697(10) 0.0741(7) 0.052(3) Uani 0.5 1 d D U P A 1
F1B F 0.541(3) 0.605(3) -0.041(4) 0.042(6) Uani 0.5 1 d D . P B 1
F2B F 0.615(3) 0.582(4) 0.0520(17) 0.075(8) Uani 0.5 1 d D . P B 1
F2A F 0.8837(5) -0.0047(9) 0.0460(9) 0.058(2) Uani 0.5 1 d D U P A 1
F3B F 0.5279(19) 0.490(5) 0.046(2) 0.068(7) Uani 0.5 1 d D . P B 1
F3A F 0.8327(17) -0.097(2) -0.0417(18) 0.051(5) Uani 0.5 1 d D . P A 1
F3B' F 0.5168(19) 0.489(5) 0.021(2) 0.068(7) Uani 0.5 1 d D . P B 2
F2A' F 0.8919(5) -0.0050(11) -0.0016(8) 0.058(2) Uani 0.5 1 d D . P A 2
F2B' F 0.604(3) 0.559(4) 0.0706(17) 0.075(8) Uani 0.5 1 d D . P B 2
F1A' F 0.8193(7) -0.0433(11) 0.0881(6) 0.052(3) Uani 0.5 1 d D . P A 2
F1B' F 0.555(3) 0.620(3) -0.035(4) 0.042(6) Uani 0.5 1 d D . P B 2
F3A' F 0.8131(17) -0.106(2) -0.0314(18) 0.051(5) Uani 0.5 1 d D . P A 2
F1C F 0.6406(6) -0.0666(10) 0.0665(5) 0.057(3) Uani 0.5 1 d D U P C 1
F2C F 0.5618(4) -0.057(3) 0.1514(13) 0.046(4) Uani 0.5 1 d D . P C 1
F3C F 0.6532(7) -0.1337(9) 0.1836(8) 0.046(3) Uani 0.5 1 d D U P C 1
F1C' F 0.6659(6) -0.0952(9) 0.0871(6) 0.057(3) Uani 0.5 1 d D . P C 2
F2C' F 0.5633(4) -0.061(3) 0.1288(13) 0.046(4) Uani 0.5 1 d D . P C 2
F3C' F 0.6376(7) -0.1171(9) 0.2089(6) 0.046(3) Uani 0.5 1 d D . P C 2
O1A O 0.7478(2) 0.1062(3) 0.0309(5) 0.0269(11) Uani 1 1 d . . . . .
O1C O 0.6317(3) 0.1169(5) 0.1289(4) 0.0340(18) Uani 1 1 d . . . . .
O1B O 0.6341(3) 0.3876(4) -0.0175(3) 0.0285(13) Uani 1 1 d . . . . .
O2A O 0.8009(3) 0.0913(4) -0.0884(4) 0.0391(16) Uani 1 1 d . . . . .
O2B O 0.6289(4) 0.4952(5) -0.1189(4) 0.062(2) Uani 1 1 d . . . . .
O2C O 0.6917(4) 0.0503(5) 0.2289(4) 0.052(2) Uani 1 1 d . . . . .
C1C C 0.6536(4) 0.0468(6) 0.1713(5) 0.0283(19) Uani 1 1 d . . . . .
C1A C 0.7867(4) 0.0673(6) -0.0191(5) 0.0259(18) Uani 1 1 d . . . . .
C1B C 0.6163(5) 0.4660(6) -0.0516(5) 0.029(2) Uani 1 1 d . . . . .
C2B C 0.5732(4) 0.5358(6) 0.0012(5) 0.033(2) Uani 1 1 d D . . . .
C2C C 0.6285(3) -0.0566(6) 0.1452(4) 0.038(2) Uani 1 1 d D . . . .
C2A C 0.8260(4) -0.0258(6) 0.0118(5) 0.036(2) Uani 1 1 d D . . . .
O1S O 0.7369(4) 0.4010(5) 0.8113(5) 0.063(2) Uani 1 1 d . . . . .
H1SA H 0.7054 0.4282 0.8319 0.076 Uiso 1 1 d R U . . .
H1SB H 0.7574 0.4431 0.7878 0.076 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1C 2.306(7) . ?
Eu1 O1B 2.318(5) . ?
Eu1 O1 2.330(6) . ?
Eu1 O2 2.345(6) . ?
Eu1 O1A 2.389(5) . ?
Eu1 O1W 2.431(6) . ?
Eu1 N2 2.638(5) . ?
Eu1 N1 2.663(7) . ?
Eu1 P2 3.464(2) . ?
Eu1 P1 3.489(2) . ?
Eu1 H1WB 2.6695 . ?
P1 O1 1.500(7) . ?
P1 C19 1.780(9) . ?
P1 C13 1.780(8) . ?
P1 C2 1.820(8) . ?
P2 O2 1.495(7) . ?
P2 C25 1.777(9) . ?
P2 C31 1.785(9) . ?
P2 C11 1.822(8) . ?
N1 C2 1.339(10) . ?
N1 C1 1.361(9) . ?
N2 C11 1.334(12) . ?
N2 C12 1.344(12) . ?
C1 C5 1.400(11) . ?
C1 C12 1.447(11) . ?
C2 C3 1.387(11) . ?
C3 C4 1.351(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.413(12) . ?
C6 C7 1.354(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.424(12) . ?
C7 H7A 0.9500 . ?
C8 C12 1.402(11) . ?
C8 C9 1.414(16) . ?
C9 C10 1.335(15) . ?
C9 H9A 0.9500 . ?
C10 C11 1.419(11) . ?
C10 H10A 0.9500 . ?
C13 C14 1.372(12) . ?
C13 C18 1.384(12) . ?
C14 C15 1.371(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.361(15) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(15) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(12) . ?
C19 C24 1.388(12) . ?
C20 C21 1.383(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(17) . ?
C21 H21A 0.9500 . ?
C22 C23 1.350(16) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(13) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.384(13) . ?
C25 C26 1.387(12) . ?
C26 C27 1.376(13) . ?
C26 H26A 0.9500 . ?
C27 C28 1.364(15) . ?
C27 H27A 0.9500 . ?
C28 C29 1.350(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(14) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.374(12) . ?
C31 C36 1.408(14) . ?
C32 C33 1.376(13) . ?
C32 H32A 0.9500 . ?
C33 C34 1.342(17) . ?
C33 H33A 0.9500 . ?
C34 C35 1.378(18) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(16) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
O1W H1WA 0.8000 . ?
O1W H1WB 0.8000 . ?
F1A C2A 1.394(10) . ?
F1B C2B 1.322(13) . ?
F2B C2B 1.341(13) . ?
F2A C2A 1.311(10) . ?
F3B C2B 1.324(13) . ?
F3A C2A 1.315(13) . ?
F3B' C2B 1.328(13) . ?
F2A' C2A 1.355(11) . ?
F2B' C2B 1.341(13) . ?
F1A' C2A 1.297(11) . ?
F1B' C2B 1.322(13) . ?
F3A' C2A 1.318(12) . ?
F1C C2C 1.337(7) . ?
F2C C2C 1.327(7) . ?
F3C C2C 1.311(7) . ?
F1C' C2C 1.325(7) . ?
F2C' C2C 1.323(7) . ?
F3C' C2C 1.346(7) . ?
O1A C1A 1.249(10) . ?
O1C C1C 1.254(10) . ?
O1B C1B 1.248(9) . ?
O2A C1A 1.228(10) . ?
O2B C1B 1.211(10) . ?
O2C C1C 1.221(10) . ?
C1C C2C 1.538(11) . ?
C1A C2A 1.560(12) . ?
C1B C2B 1.543(12) . ?
O1S H1SA 0.8000 . ?
O1S H1SB 0.8000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1C Eu1 O1B 142.2(2) . . ?
O1C Eu1 O1 93.7(2) . . ?
O1B Eu1 O1 91.3(2) . . ?
O1C Eu1 O2 91.6(2) . . ?
O1B Eu1 O2 94.5(2) . . ?
O1 Eu1 O2 162.6(2) . . ?
O1C Eu1 O1A 74.0(2) . . ?
O1B Eu1 O1A 143.8(2) . . ?
O1 Eu1 O1A 82.7(2) . . ?
O2 Eu1 O1A 82.9(2) . . ?
O1C Eu1 O1W 144.7(2) . . ?
O1B Eu1 O1W 73.1(2) . . ?
O1 Eu1 O1W 83.32(18) . . ?
O2 Eu1 O1W 82.8(2) . . ?
O1A Eu1 O1W 70.7(2) . . ?
O1C Eu1 N2 73.3(3) . . ?
O1B Eu1 N2 74.4(2) . . ?
O1 Eu1 N2 128.7(3) . . ?
O2 Eu1 N2 68.7(3) . . ?
O1A Eu1 N2 135.41(16) . . ?
O1W Eu1 N2 134.3(3) . . ?
O1C Eu1 N1 74.0(2) . . ?
O1B Eu1 N1 73.6(2) . . ?
O1 Eu1 N1 67.3(2) . . ?
O2 Eu1 N1 130.05(19) . . ?
O1A Eu1 N1 134.0(2) . . ?
O1W Eu1 N1 134.5(2) . . ?
N2 Eu1 N1 61.4(3) . . ?
O1C Eu1 P2 89.81(19) . . ?
O1B Eu1 P2 83.76(15) . . ?
O1 Eu1 P2 175.08(16) . . ?
O2 Eu1 P2 20.05(15) . . ?
O1A Eu1 P2 101.54(16) . . ?
O1W Eu1 P2 95.75(16) . . ?
N2 Eu1 P2 49.3(2) . . ?
N1 Eu1 P2 110.52(14) . . ?
O1C Eu1 P1 90.61(19) . . ?
O1B Eu1 P1 82.21(15) . . ?
O1 Eu1 P1 19.25(15) . . ?
O2 Eu1 P1 176.68(15) . . ?
O1A Eu1 P1 100.13(17) . . ?
O1W Eu1 P1 96.81(16) . . ?
N2 Eu1 P1 109.7(2) . . ?
N1 Eu1 P1 48.46(14) . . ?
P2 Eu1 P1 157.57(5) . . ?
O1C Eu1 H1WB 127.9 . . ?
O1B Eu1 H1WB 89.6 . . ?
O1 Eu1 H1WB 87.7 . . ?
O2 Eu1 H1WB 76.0 . . ?
O1A Eu1 H1WB 54.5 . . ?
O1W Eu1 H1WB 17.2 . . ?
N2 Eu1 H1WB 139.6 . . ?
N1 Eu1 H1WB 149.0 . . ?
P2 Eu1 H1WB 92.9 . . ?
P1 Eu1 H1WB 104.4 . . ?
O1 P1 C19 111.3(4) . . ?
O1 P1 C13 112.7(4) . . ?
C19 P1 C13 111.6(4) . . ?
O1 P1 C2 107.1(4) . . ?
C19 P1 C2 107.0(4) . . ?
C13 P1 C2 106.8(4) . . ?
O1 P1 Eu1 30.8(2) . . ?
C19 P1 Eu1 114.4(3) . . ?
C13 P1 Eu1 130.1(3) . . ?
C2 P1 Eu1 77.2(3) . . ?
O2 P2 C25 110.9(4) . . ?
O2 P2 C31 114.4(4) . . ?
C25 P2 C31 110.6(4) . . ?
O2 P2 C11 107.2(4) . . ?
C25 P2 C11 108.0(4) . . ?
C31 P2 C11 105.3(4) . . ?
O2 P2 Eu1 32.5(2) . . ?
C25 P2 Eu1 112.3(3) . . ?
C31 P2 Eu1 133.9(3) . . ?
C11 P2 Eu1 76.3(3) . . ?
P1 O1 Eu1 130.0(3) . . ?
P2 O2 Eu1 127.4(4) . . ?
C2 N1 C1 117.2(7) . . ?
C2 N1 Eu1 122.1(5) . . ?
C1 N1 Eu1 120.7(5) . . ?
C11 N2 C12 117.1(6) . . ?
C11 N2 Eu1 120.7(6) . . ?
C12 N2 Eu1 122.2(6) . . ?
N1 C1 C5 122.8(7) . . ?
N1 C1 C12 117.7(7) . . ?
C5 C1 C12 119.4(7) . . ?
N1 C2 C3 123.2(7) . . ?
N1 C2 P1 112.2(6) . . ?
C3 C2 P1 124.6(6) . . ?
C4 C3 C2 119.0(8) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C1 117.2(7) . . ?
C4 C5 C6 123.0(8) . . ?
C1 C5 C6 119.8(8) . . ?
C7 C6 C5 121.4(8) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C8 120.3(8) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C12 C8 C9 116.8(8) . . ?
C12 C8 C7 120.2(8) . . ?
C9 C8 C7 123.1(8) . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 117.6(8) . . ?
C9 C10 H10A 121.2 . . ?
C11 C10 H10A 121.2 . . ?
N2 C11 C10 123.9(8) . . ?
N2 C11 P2 113.6(6) . . ?
C10 C11 P2 122.4(6) . . ?
N2 C12 C8 123.4(7) . . ?
N2 C12 C1 117.7(7) . . ?
C8 C12 C1 118.8(7) . . ?
C14 C13 C18 119.5(8) . . ?
C14 C13 P1 116.6(7) . . ?
C18 C13 P1 123.8(7) . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 119.7(9) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 120.4(9) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.4(10) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 119.5(9) . . ?
C17 C18 H18A 120.3 . . ?
C13 C18 H18A 120.3 . . ?
C20 C19 C24 120.2(9) . . ?
C20 C19 P1 123.1(7) . . ?
C24 C19 P1 116.6(7) . . ?
C21 C20 C19 119.6(10) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C22 C21 C20 119.7(11) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C23 C22 C21 120.7(11) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 120.8(11) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C19 C24 C23 119.1(10) . . ?
C19 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C30 C25 C26 118.8(9) . . ?
C30 C25 P2 117.9(7) . . ?
C26 C25 P2 123.3(8) . . ?
C27 C26 C25 120.5(10) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 120.1(10) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 120.3(10) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 120.8(11) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C25 C30 C29 119.5(9) . . ?
C25 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C32 C31 C36 120.5(9) . . ?
C32 C31 P2 119.4(7) . . ?
C36 C31 P2 119.8(8) . . ?
C31 C32 C33 120.3(10) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 120.9(12) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 C35 119.2(11) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 C36 122.8(12) . . ?
C34 C35 H35A 118.6 . . ?
C36 C35 H35A 118.6 . . ?
C35 C36 C31 116.3(12) . . ?
C35 C36 H36A 121.8 . . ?
C31 C36 H36A 121.8 . . ?
Eu1 O1W H1WA 141.4 . . ?
Eu1 O1W H1WB 98.5 . . ?
H1WA O1W H1WB 111.9 . . ?
C1A O1A Eu1 138.7(6) . . ?
C1C O1C Eu1 142.5(6) . . ?
C1B O1B Eu1 174.9(6) . . ?
O2C C1C O1C 128.9(9) . . ?
O2C C1C C2C 117.2(7) . . ?
O1C C1C C2C 114.0(8) . . ?
O2A C1A O1A 131.0(8) . . ?
O2A C1A C2A 113.9(7) . . ?
O1A C1A C2A 115.1(7) . . ?
O2B C1B O1B 129.3(9) . . ?
O2B C1B C2B 116.3(8) . . ?
O1B C1B C2B 114.3(7) . . ?
F1B C2B F3B 107.7(19) . . ?
F1B' C2B F3B' 106.8(18) . . ?
F1B' C2B F2B' 108.2(19) . . ?
F3B' C2B F2B' 105.8(17) . . ?
F1B C2B F2B 107.7(18) . . ?
F3B C2B F2B 106.5(17) . . ?
F1B' C2B C1B 114(4) . . ?
F1B C2B C1B 113(4) . . ?
F3B C2B C1B 114(3) . . ?
F3B' C2B C1B 109(3) . . ?
F2B' C2B C1B 112(3) . . ?
F2B C2B C1B 107(3) . . ?
F2C' C2C F1C' 112.4(13) . . ?
F3C C2C F2C 109.4(16) . . ?
F3C C2C F1C 109.2(10) . . ?
F2C C2C F1C 104.8(12) . . ?
F2C' C2C F3C' 105.4(14) . . ?
F1C' C2C F3C' 105.2(9) . . ?
F3C C2C C1C 117.1(9) . . ?
F2C' C2C C1C 114.6(19) . . ?
F1C' C2C C1C 112.1(8) . . ?
F2C C2C C1C 107.8(18) . . ?
F1C C2C C1C 107.9(8) . . ?
F3C' C2C C1C 106.2(8) . . ?
F2A C2A F3A 111.3(17) . . ?
F1A' C2A F3A' 111.4(18) . . ?
F1A' C2A F2A' 107.3(10) . . ?
F3A' C2A F2A' 105.4(15) . . ?
F2A C2A F1A 102.8(9) . . ?
F3A C2A F1A 104.2(15) . . ?
F1A' C2A C1A 114.6(10) . . ?
F2A C2A C1A 114.1(8) . . ?
F3A C2A C1A 114(2) . . ?
F3A' C2A C1A 112(2) . . ?
F2A' C2A C1A 105.3(9) . . ?
F1A C2A C1A 108.9(8) . . ?
H1SA O1S H1SB 106.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA O1S 1_554 0.80 1.88 2.652(10) 162 ?
O1W H1WB O1A 1_555 0.80 2.33 2.788(9) 117 ?
O1W H1WB O2A 1_555 0.80 1.91 2.713(9) 180 ?
O1S H1SA O2B 1_556 0.80 1.95 2.746(11) 179 ?
O1S H1SB O2C 4_655 0.80 2.01 2.811(10) 179 ?


_refine_diff_density_max         1.073
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.117

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd1
_database_code_depnum_ccdc_archive 'CCDC 1521997'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_vrf_PLAT972_Gd1                 
;
PROBLEM: Check Calcd Residual Density  1.00A From     Gd1      -2.80 eA-3  
RESPONSE: We failed to properly account for strong absorption effects. 
;

_vrf_PLAT971_Gd1                 
;
PROBLEM: Check Calcd Residual Density  1.00A From     Gd1      -2.80 eA-3  
RESPONSE: We failed to properly account for strong absorption effects. 
;

_vrf_PLAT975_Gd1                 
;
PROBLEM: Check Calcd Residual Density  1.00A From     Gd1      -2.80 eA-3  
RESPONSE: We failed to properly account for strong absorption effects. 
;

_vrf_PLAT976_Gd1                 
;
PROBLEM: Check Calcd Residual Density  1.00A From     Gd1      -2.80 eA-3  
RESPONSE: We failed to properly account for strong absorption effects. 
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Gd N5 O11 P2'
_chemical_formula_sum            'C34 H26 Gd N5 O11 P2'
_chemical_formula_weight         899.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.593(2)
_cell_length_b                   17.456(2)
_cell_length_c                   19.150(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.195(3)
_cell_angle_gamma                90
_cell_volume                     6883.7(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3034
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             3576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.090
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71003
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.989
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15030
_reflns_number_gt                10163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15030
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.34865(2) 0.92616(2) 0.28848(2) 0.01163(9) Uani 1 1 d . . . . .
Gd2 Gd -0.15382(2) 0.91368(2) 0.21796(2) 0.01208(9) Uani 1 1 d . . . . .
P1 P 0.27300(9) 0.98011(11) 0.12918(10) 0.0153(4) Uani 1 1 d . . . . .
O1 O 0.2955(2) 1.0015(3) 0.2013(2) 0.0157(11) Uani 1 1 d . . . . .
P2 P 0.45858(9) 0.80403(11) 0.36932(10) 0.0153(4) Uani 1 1 d . . . . .
O2 O 0.4394(2) 0.8857(3) 0.3543(3) 0.0168(11) Uani 1 1 d . . . . .
N1 N 0.2927(3) 0.8435(3) 0.1849(3) 0.0136(12) Uani 1 1 d . . . . .
N2 N 0.3606(3) 0.7741(3) 0.2871(3) 0.0123(12) Uani 1 1 d . . . . .
C1' C 0.3163(4) 0.7310(4) 0.2533(4) 0.0173(16) Uani 1 1 d . . . . .
C1 C 0.2891(3) 0.7662(4) 0.1894(4) 0.0158(15) Uani 1 1 d . . . . .
C2' C 0.3000(4) 0.6585(4) 0.2758(4) 0.0221(17) Uani 1 1 d . . . . .
H2'A H 0.2666 0.6305 0.2528 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2633(4) 0.7218(4) 0.1361(4) 0.0230(18) Uani 1 1 d . . . . .
H2A H 0.2611 0.6677 0.1410 0.028 Uiso 1 1 calc R U . . .
C3' C 0.3327(4) 0.6265(4) 0.3323(4) 0.0231(18) Uani 1 1 d . . . . .
H3'A H 0.3212 0.5771 0.3491 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2408(4) 0.7568(4) 0.0755(4) 0.029(2) Uani 1 1 d . . . . .
H3A H 0.2233 0.7270 0.0383 0.035 Uiso 1 1 calc R U . . .
C4' C 0.3820(4) 0.6675(4) 0.3638(4) 0.0225(17) Uani 1 1 d . . . . .
H4'A H 0.4072 0.6457 0.4004 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2443(4) 0.8352(4) 0.0703(4) 0.0269(19) Uani 1 1 d . . . . .
H4A H 0.2294 0.8609 0.0296 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2700(4) 0.8757(4) 0.1258(4) 0.0190(16) Uani 1 1 d . . . . .
C5' C 0.3936(3) 0.7418(4) 0.3403(4) 0.0176(16) Uani 1 1 d . . . . .
C6' C 0.4743(3) 0.7830(4) 0.4595(4) 0.0163(15) Uani 1 1 d . . . . .
C6 C 0.1913(4) 1.0081(4) 0.1100(4) 0.0199(17) Uani 1 1 d . . . . .
C7' C 0.5371(4) 0.7911(4) 0.4861(4) 0.0226(17) Uani 1 1 d . . . . .
H7'A H 0.5714 0.8070 0.4565 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1425(4) 0.9760(5) 0.1505(4) 0.0260(18) Uani 1 1 d . . . . .
H7A H 0.1535 0.9411 0.1867 0.031 Uiso 1 1 calc R U . . .
C8' C 0.5490(4) 0.7757(5) 0.5558(4) 0.0281(19) Uani 1 1 d . . . . .
H8'A H 0.5912 0.7839 0.5745 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0782(4) 0.9943(5) 0.1384(5) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.0452 0.9730 0.1671 0.041 Uiso 1 1 calc R U . . .
C9' C 0.5009(4) 0.7489(5) 0.5984(4) 0.0252(18) Uani 1 1 d . . . . .
H9'A H 0.5106 0.7354 0.6453 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0617(4) 1.0434(5) 0.0851(5) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.0174 1.0555 0.0762 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1102(4) 1.0751(5) 0.0442(5) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.0992 1.1089 0.0072 0.045 Uiso 1 1 calc R U . . .
C10' C 0.4373(4) 0.7413(5) 0.5728(4) 0.0259(18) Uani 1 1 d . . . . .
H10B H 0.4034 0.7236 0.6023 0.031 Uiso 1 1 calc R U . . .
C11' C 0.4249(4) 0.7600(5) 0.5035(4) 0.0235(17) Uani 1 1 d . . . . .
H11A H 0.3817 0.7571 0.4860 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1741(4) 1.0578(5) 0.0571(4) 0.0288(19) Uani 1 1 d . . . . .
H11B H 0.2070 1.0804 0.0292 0.035 Uiso 1 1 calc R U . . .
C12' C 0.5273(3) 0.7774(4) 0.3179(4) 0.0159(15) Uani 1 1 d . . . . .
C12 C 0.3277(3) 1.0161(4) 0.0644(4) 0.0174(16) Uani 1 1 d . . . . .
C13 C 0.3801(4) 1.0590(4) 0.0881(4) 0.0259(18) Uani 1 1 d . . . . .
H13A H 0.3852 1.0685 0.1366 0.031 Uiso 1 1 calc R U . . .
C13' C 0.5649(4) 0.8374(4) 0.2921(4) 0.0209(17) Uani 1 1 d . . . . .
H13B H 0.5551 0.8889 0.3044 0.025 Uiso 1 1 calc R U . . .
C14' C 0.6168(4) 0.8216(5) 0.2482(4) 0.0257(18) Uani 1 1 d . . . . .
H14A H 0.6437 0.8620 0.2319 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4249(4) 1.0877(5) 0.0418(5) 0.033(2) Uani 1 1 d . . . . .
H14B H 0.4612 1.1159 0.0586 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4174(4) 1.0756(5) -0.0281(5) 0.033(2) Uani 1 1 d . . . . .
H15A H 0.4484 1.0956 -0.0598 0.040 Uiso 1 1 calc R U . . .
C15' C 0.6291(4) 0.7476(4) 0.2284(4) 0.0219(17) Uani 1 1 d . . . . .
H15B H 0.6635 0.7375 0.1968 0.026 Uiso 1 1 calc R U . . .
C16' C 0.5929(4) 0.6881(5) 0.2534(4) 0.0224(17) Uani 1 1 d . . . . .
H16A H 0.6031 0.6369 0.2405 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3655(5) 1.0352(5) -0.0528(4) 0.040(2) Uani 1 1 d . . . . .
H16B H 0.3602 1.0279 -0.1016 0.047 Uiso 1 1 calc R U . . .
C17' C 0.5410(4) 0.7027(4) 0.2977(4) 0.0202(17) Uani 1 1 d . . . . .
H17A H 0.5150 0.6616 0.3142 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3204(4) 1.0046(5) -0.0069(4) 0.0267(19) Uani 1 1 d . . . . .
H17B H 0.2847 0.9759 -0.0242 0.032 Uiso 1 1 calc R U . . .
P1A P -0.03357(9) 0.79121(11) 0.15909(10) 0.0172(4) Uani 1 1 d . . . . .
O1A O -0.0540(2) 0.8718(3) 0.1734(3) 0.0192(11) Uani 1 1 d . . . . .
P2A P -0.23981(9) 0.97687(11) 0.36496(10) 0.0152(4) Uani 1 1 d . . . . .
O2A O -0.2172(2) 0.9953(3) 0.2920(2) 0.0158(11) Uani 1 1 d . . . . .
N1A N -0.1393(3) 0.7626(3) 0.2313(3) 0.0167(13) Uani 1 1 d . . . . .
N2A N -0.2173(3) 0.8365(3) 0.3191(3) 0.0157(13) Uani 1 1 d . . . . .
C1A C -0.1841(3) 0.7196(4) 0.2643(4) 0.0177(16) Uani 1 1 d . . . . .
C1" C -0.2237(3) 0.7600(4) 0.3170(4) 0.0135(14) Uani 1 1 d . . . . .
C2A C -0.1914(4) 0.6426(4) 0.2507(4) 0.0233(18) Uani 1 1 d . . . . .
H2AA H -0.2270 0.6151 0.2696 0.028 Uiso 1 1 calc R U . . .
C2" C -0.2608(4) 0.7195(4) 0.3645(4) 0.0199(16) Uani 1 1 d . . . . .
H2"A H -0.2651 0.6655 0.3605 0.024 Uiso 1 1 calc R U . . .
C3" C -0.2918(4) 0.7588(5) 0.4179(4) 0.0252(18) Uani 1 1 d . . . . .
H3"A H -0.3164 0.7319 0.4519 0.030 Uiso 1 1 calc R U . . .
C3A C -0.1464(4) 0.6061(4) 0.2095(4) 0.0266(19) Uani 1 1 d . . . . .
H3AA H -0.1499 0.5526 0.2011 0.032 Uiso 1 1 calc R U . . .
C4A C -0.0964(4) 0.6475(5) 0.1803(4) 0.0269(19) Uani 1 1 d . . . . .
H4AA H -0.0635 0.6229 0.1539 0.032 Uiso 1 1 calc R U . . .
C4" C -0.2861(4) 0.8375(4) 0.4209(4) 0.0210(17) Uani 1 1 d . . . . .
H4"A H -0.3072 0.8661 0.4564 0.025 Uiso 1 1 calc R U . . .
C5" C -0.2488(4) 0.8733(4) 0.3707(4) 0.0168(16) Uani 1 1 d . . . . .
C5A C -0.0955(3) 0.7267(4) 0.1908(4) 0.0178(16) Uani 1 1 d . . . . .
C6" C -0.3195(4) 1.0140(4) 0.3840(4) 0.0182(16) Uani 1 1 d . . . . .
C6A C -0.0203(4) 0.7707(4) 0.0692(4) 0.0199(17) Uani 1 1 d . . . . .
C7" C -0.3389(4) 1.0280(4) 0.4524(4) 0.0215(17) Uani 1 1 d . . . . .
H7"A H -0.3082 1.0250 0.4895 0.026 Uiso 1 1 calc R U . . .
C7A C -0.0658(4) 0.7303(5) 0.0295(4) 0.033(2) Uani 1 1 d . . . . .
H7AA H -0.1034 0.7096 0.0511 0.039 Uiso 1 1 calc R U . . .
C8A C -0.0559(5) 0.7205(5) -0.0418(5) 0.039(2) Uani 1 1 d . . . . .
H8AA H -0.0864 0.6923 -0.0689 0.047 Uiso 1 1 calc R U . . .
C8" C -0.4028(4) 1.0463(5) 0.4663(5) 0.0292(19) Uani 1 1 d . . . . .
H8"A H -0.4165 1.0558 0.5128 0.035 Uiso 1 1 calc R U . . .
C9" C -0.4464(4) 1.0506(5) 0.4119(5) 0.030(2) Uani 1 1 d . . . . .
H9"A H -0.4908 1.0606 0.4217 0.036 Uiso 1 1 calc R U . . .
C9A C -0.0017(4) 0.7516(6) -0.0730(5) 0.038(2) Uani 1 1 d . . . . .
H9AA H 0.0047 0.7451 -0.1218 0.045 Uiso 1 1 calc R U . . .
C10" C -0.4275(4) 1.0410(5) 0.3445(4) 0.0267(19) Uani 1 1 d . . . . .
H10C H -0.4579 1.0481 0.3076 0.032 Uiso 1 1 calc R U . . .
C10A C 0.0434(5) 0.7923(5) -0.0340(5) 0.038(2) Uani 1 1 d . . . . .
H10D H 0.0808 0.8131 -0.0559 0.046 Uiso 1 1 calc R U . . .
C11A C 0.0339(4) 0.8027(5) 0.0374(4) 0.0266(18) Uani 1 1 d . . . . .
H11C H 0.0643 0.8314 0.0642 0.032 Uiso 1 1 calc R U . . .
C11" C -0.3641(4) 1.0208(4) 0.3296(4) 0.0264(19) Uani 1 1 d . . . . .
H11D H -0.3512 1.0117 0.2828 0.032 Uiso 1 1 calc R U . . .
C12A C 0.0371(4) 0.7696(4) 0.2095(4) 0.0209(17) Uani 1 1 d . . . . .
C12" C -0.1832(3) 1.0092(4) 0.4296(4) 0.0173(16) Uani 1 1 d . . . . .
C13" C -0.1463(4) 1.0722(4) 0.4127(4) 0.0252(18) Uani 1 1 d . . . . .
H13C H -0.1523 1.0968 0.3689 0.030 Uiso 1 1 calc R U . . .
C13A C 0.0644(4) 0.6957(4) 0.2112(4) 0.0255(18) Uani 1 1 d . . . . .
H13D H 0.0488 0.6568 0.1808 0.031 Uiso 1 1 calc R U . . .
C14A C 0.1147(4) 0.6804(5) 0.2580(4) 0.0285(19) Uani 1 1 d . . . . .
H14C H 0.1330 0.6304 0.2593 0.034 Uiso 1 1 calc R U . . .
C14" C -0.1000(4) 1.1002(5) 0.4598(4) 0.033(2) Uani 1 1 d . . . . .
H14D H -0.0757 1.1449 0.4489 0.039 Uiso 1 1 calc R U . . .
C15" C -0.0900(4) 1.0630(5) 0.5212(4) 0.031(2) Uani 1 1 d . . . . .
H15C H -0.0572 1.0805 0.5523 0.037 Uiso 1 1 calc R U . . .
C15A C 0.1384(4) 0.7350(4) 0.3019(4) 0.0227(18) Uani 1 1 d . . . . .
H15D H 0.1734 0.7237 0.3327 0.027 Uiso 1 1 calc R U . . .
C16A C 0.1102(4) 0.8083(5) 0.3012(4) 0.0273(19) Uani 1 1 d . . . . .
H16C H 0.1258 0.8469 0.3320 0.033 Uiso 1 1 calc R U . . .
C16" C -0.1268(5) 1.0003(6) 0.5388(5) 0.043(3) Uani 1 1 d . . . . .
H16D H -0.1197 0.9754 0.5823 0.052 Uiso 1 1 calc R U . . .
C17A C 0.0600(4) 0.8243(5) 0.2558(4) 0.0259(18) Uani 1 1 d . . . . .
H17C H 0.0408 0.8738 0.2563 0.031 Uiso 1 1 calc R U . . .
C17" C -0.1744(5) 0.9729(5) 0.4934(4) 0.036(2) Uani 1 1 d . . . . .
H17D H -0.2003 0.9301 0.5059 0.044 Uiso 1 1 calc R U . . .
N3N N 0.4620(3) 0.9577(4) 0.2020(3) 0.0229(15) Uani 1 1 d . . . . .
O2N O 0.2444(2) 0.8684(3) 0.3216(3) 0.0214(12) Uani 1 1 d . . . . .
O7N O 0.4402(2) 1.0065(3) 0.2445(3) 0.0185(11) Uani 1 1 d . . . . .
O8NA O -0.0869(2) 0.9022(3) 0.3247(3) 0.0227(12) Uani 1 1 d . . . . .
O5NA O -0.1145(3) 1.0120(3) 0.1288(3) 0.0266(13) Uani 1 1 d . . . . .
O4NA O -0.2178(3) 1.0066(3) 0.1460(3) 0.0265(13) Uani 1 1 d . . . . .
O8N O 0.4272(2) 0.8963(3) 0.1947(3) 0.0217(12) Uani 1 1 d . . . . .
O7NA O -0.0720(2) 1.0060(3) 0.2663(3) 0.0201(11) Uani 1 1 d . . . . .
N1N N 0.2573(3) 0.8566(4) 0.3846(3) 0.0208(14) Uani 1 1 d . . . . .
O4N O 0.2737(3) 1.0217(3) 0.3467(3) 0.0267(13) Uani 1 1 d . . . . .
N2NA N -0.1702(4) 1.0377(4) 0.1136(3) 0.0261(16) Uani 1 1 d . . . . .
O1NA O -0.2544(2) 0.8527(3) 0.1747(3) 0.0202(12) Uani 1 1 d . . . . .
O5N O 0.3753(3) 1.0360(3) 0.3658(3) 0.0283(13) Uani 1 1 d . . . . .
O2NA O -0.1750(2) 0.8545(3) 0.1011(3) 0.0218(12) Uani 1 1 d . . . . .
N2N N 0.3182(3) 1.0593(4) 0.3772(3) 0.0207(14) Uani 1 1 d . . . . .
O1N O 0.3144(2) 0.8759(3) 0.4050(3) 0.0221(12) Uani 1 1 d . . . . .
O6NA O -0.1782(3) 1.0885(3) 0.0711(3) 0.0376(16) Uani 1 1 d . . . . .
N1NA N -0.2344(3) 0.8367(4) 0.1143(3) 0.0222(15) Uani 1 1 d . . . . .
O9NA O -0.0076(3) 0.9794(4) 0.3532(3) 0.0384(16) Uani 1 1 d . . . . .
N3NA N -0.0534(3) 0.9626(4) 0.3155(3) 0.0256(15) Uani 1 1 d . . . . .
O9N O 0.5129(3) 0.9666(4) 0.1711(3) 0.0364(15) Uani 1 1 d . . . . .
O3N O 0.2180(3) 0.8292(4) 0.4253(3) 0.0352(15) Uani 1 1 d . . . . .
O6N O 0.3058(3) 1.1142(3) 0.4151(3) 0.0377(16) Uani 1 1 d . . . . .
O3NA O -0.2691(3) 0.8066(4) 0.0702(3) 0.0385(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.359(5) . ?
Gd1 O1 2.388(5) . ?
Gd1 O2N 2.457(5) . ?
Gd1 O8N 2.477(5) . ?
Gd1 O5N 2.482(5) . ?
Gd1 O7N 2.498(5) . ?
Gd1 O1N 2.501(5) . ?
Gd1 O4N 2.533(5) . ?
Gd1 N2 2.665(5) . ?
Gd1 N1 2.708(6) . ?
Gd1 N1N 2.903(6) . ?
Gd1 N3N 2.920(6) . ?
Gd2 O1A 2.346(5) . ?
Gd2 O2A 2.399(5) . ?
Gd2 O8NA 2.469(5) . ?
Gd2 O1NA 2.469(5) . ?
Gd2 O4NA 2.501(5) . ?
Gd2 O2NA 2.502(5) . ?
Gd2 O7NA 2.507(5) . ?
Gd2 O5NA 2.555(5) . ?
Gd2 N1A 2.666(6) . ?
Gd2 N2A 2.700(6) . ?
Gd2 N3NA 2.909(6) . ?
Gd2 N1NA 2.911(6) . ?
P1 O1 1.503(5) . ?
P1 C6 1.789(8) . ?
P1 C12 1.792(8) . ?
P1 C5 1.824(7) . ?
P2 O2 1.507(5) . ?
P2 C12' 1.789(7) . ?
P2 C6' 1.795(7) . ?
P2 C5' 1.809(7) . ?
N1 C5 1.346(9) . ?
N1 C1 1.353(9) . ?
N2 C1' 1.347(9) . ?
N2 C5' 1.347(9) . ?
C1' C2' 1.379(10) . ?
C1' C1 1.479(10) . ?
C1 C2 1.385(10) . ?
C2' C3' 1.390(10) . ?
C2' H2'A 0.9500 . ?
C2 C3 1.391(10) . ?
C2 H2A 0.9500 . ?
C3' C4' 1.380(10) . ?
C3' H3'A 0.9500 . ?
C3 C4 1.375(10) . ?
C3 H3A 0.9500 . ?
C4' C5' 1.395(10) . ?
C4' H4'A 0.9500 . ?
C4 C5 1.381(10) . ?
C4 H4A 0.9500 . ?
C6' C11' 1.383(10) . ?
C6' C7' 1.394(10) . ?
C6 C11 1.379(11) . ?
C6 C7 1.389(10) . ?
C7' C8' 1.383(11) . ?
C7' H7'A 0.9500 . ?
C7 C8 1.382(11) . ?
C7 H7A 0.9500 . ?
C8' C9' 1.367(11) . ?
C8' H8'A 0.9500 . ?
C8 C9 1.374(12) . ?
C8 H8A 0.9500 . ?
C9' C10' 1.403(11) . ?
C9' H9'A 0.9500 . ?
C9 C10 1.386(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.370(11) . ?
C10 H10A 0.9500 . ?
C10' C11' 1.391(10) . ?
C10' H10B 0.9500 . ?
C11' H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C12' C17' 1.390(9) . ?
C12' C13' 1.395(10) . ?
C12 C17 1.387(10) . ?
C12 C13 1.389(10) . ?
C13 C14 1.376(11) . ?
C13 H13A 0.9500 . ?
C13' C14' 1.390(11) . ?
C13' H13B 0.9500 . ?
C14' C15' 1.369(11) . ?
C14' H14A 0.9500 . ?
C14 C15 1.363(12) . ?
C14 H14B 0.9500 . ?
C15 C16 1.364(12) . ?
C15 H15A 0.9500 . ?
C15' C16' 1.367(11) . ?
C15' H15B 0.9500 . ?
C16' C17' 1.390(10) . ?
C16' H16A 0.9500 . ?
C16 C17 1.387(11) . ?
C16 H16B 0.9500 . ?
C17' H17A 0.9500 . ?
C17 H17B 0.9500 . ?
P1A O1A 1.494(5) . ?
P1A C6A 1.780(8) . ?
P1A C12A 1.783(8) . ?
P1A C5A 1.807(7) . ?
P2A O2A 1.509(5) . ?
P2A C12" 1.788(7) . ?
P2A C6" 1.802(7) . ?
P2A C5" 1.820(7) . ?
N1A C5A 1.348(9) . ?
N1A C1A 1.348(9) . ?
N2A C1" 1.342(9) . ?
N2A C5" 1.348(9) . ?
C1A C2A 1.376(10) . ?
C1A C1" 1.480(10) . ?
C1" C2" 1.384(10) . ?
C2A C3A 1.375(11) . ?
C2A H2AA 0.9500 . ?
C2" C3" 1.388(10) . ?
C2" H2"A 0.9500 . ?
C3" C4" 1.380(11) . ?
C3" H3"A 0.9500 . ?
C3A C4A 1.378(11) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.397(10) . ?
C4A H4AA 0.9500 . ?
C4" C5" 1.383(10) . ?
C4" H4"A 0.9500 . ?
C6" C11" 1.392(10) . ?
C6" C7" 1.393(10) . ?
C6A C11A 1.391(11) . ?
C6A C7A 1.395(11) . ?
C7" C8" 1.382(11) . ?
C7" H7"A 0.9500 . ?
C7A C8A 1.392(11) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.379(13) . ?
C8A H8AA 0.9500 . ?
C8" C9" 1.375(12) . ?
C8" H8"A 0.9500 . ?
C9" C10" 1.360(12) . ?
C9" H9"A 0.9500 . ?
C9A C10A 1.387(12) . ?
C9A H9AA 0.9500 . ?
C10" C11" 1.383(11) . ?
C10" H10C 0.9500 . ?
C10A C11A 1.394(11) . ?
C10A H10D 0.9500 . ?
C11A H11C 0.9500 . ?
C11" H11D 0.9500 . ?
C12A C17A 1.386(11) . ?
C12A C13A 1.408(10) . ?
C12" C13" 1.377(10) . ?
C12" C17" 1.388(11) . ?
C13" C14" 1.397(11) . ?
C13" H13C 0.9500 . ?
C13A C14A 1.394(11) . ?
C13A H13D 0.9500 . ?
C14A C15A 1.360(11) . ?
C14A H14C 0.9500 . ?
C14" C15" 1.359(12) . ?
C14" H14D 0.9500 . ?
C15" C16" 1.373(12) . ?
C15" H15C 0.9500 . ?
C15A C16A 1.406(11) . ?
C15A H15D 0.9500 . ?
C16A C17A 1.375(11) . ?
C16A H16C 0.9500 . ?
C16" C17" 1.393(12) . ?
C16" H16D 0.9500 . ?
C17A H17C 0.9500 . ?
C17" H17D 0.9500 . ?
N3N O9N 1.213(8) . ?
N3N O7N 1.262(8) . ?
N3N O8N 1.296(8) . ?
O2N N1N 1.251(7) . ?
O8NA N3NA 1.272(8) . ?
O5NA N2NA 1.265(8) . ?
O4NA N2NA 1.284(8) . ?
O7NA N3NA 1.268(8) . ?
N1N O3N 1.223(8) . ?
N1N O1N 1.282(8) . ?
O4N N2N 1.267(8) . ?
N2NA O6NA 1.214(8) . ?
O1NA N1NA 1.262(8) . ?
O5N N2N 1.264(8) . ?
O2NA N1NA 1.286(8) . ?
N2N O6N 1.229(8) . ?
N1NA O3NA 1.223(8) . ?
O9NA N3NA 1.223(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O1 154.03(16) . . ?
O2 Gd1 O2N 115.48(16) . . ?
O1 Gd1 O2N 90.45(16) . . ?
O2 Gd1 O8N 78.84(18) . . ?
O1 Gd1 O8N 84.71(17) . . ?
O2N Gd1 O8N 132.41(17) . . ?
O2 Gd1 O5N 74.90(18) . . ?
O1 Gd1 O5N 95.24(18) . . ?
O2N Gd1 O5N 110.76(17) . . ?
O8N Gd1 O5N 116.82(17) . . ?
O2 Gd1 O7N 75.54(16) . . ?
O1 Gd1 O7N 78.49(16) . . ?
O2N Gd1 O7N 168.12(16) . . ?
O8N Gd1 O7N 51.54(16) . . ?
O5N Gd1 O7N 66.54(17) . . ?
O2 Gd1 O1N 69.13(16) . . ?
O1 Gd1 O1N 133.37(16) . . ?
O2N Gd1 O1N 51.38(16) . . ?
O8N Gd1 O1N 139.47(17) . . ?
O5N Gd1 O1N 78.57(18) . . ?
O7N Gd1 O1N 135.48(16) . . ?
O2 Gd1 O4N 116.38(17) . . ?
O1 Gd1 O4N 70.55(16) . . ?
O2N Gd1 O4N 67.81(18) . . ?
O8N Gd1 O4N 149.11(18) . . ?
O5N Gd1 O4N 50.42(18) . . ?
O7N Gd1 O4N 103.94(17) . . ?
O1N Gd1 O4N 70.37(17) . . ?
O2 Gd1 N2 68.55(16) . . ?
O1 Gd1 N2 125.70(16) . . ?
O2N Gd1 N2 70.99(17) . . ?
O8N Gd1 N2 73.94(17) . . ?
O5N Gd1 N2 138.99(18) . . ?
O7N Gd1 N2 119.07(16) . . ?
O1N Gd1 N2 71.66(17) . . ?
O4N Gd1 N2 135.70(18) . . ?
O2 Gd1 N1 124.50(17) . . ?
O1 Gd1 N1 65.70(17) . . ?
O2N Gd1 N1 66.45(17) . . ?
O8N Gd1 N1 68.53(17) . . ?
O5N Gd1 N1 160.27(18) . . ?
O7N Gd1 N1 111.86(17) . . ?
O1N Gd1 N1 110.21(17) . . ?
O4N Gd1 N1 114.53(17) . . ?
N2 Gd1 N1 60.06(17) . . ?
O2 Gd1 N1N 92.86(17) . . ?
O1 Gd1 N1N 112.15(17) . . ?
O2N Gd1 N1N 25.28(16) . . ?
O8N Gd1 N1N 142.99(17) . . ?
O5N Gd1 N1N 95.00(18) . . ?
O7N Gd1 N1N 160.04(17) . . ?
O1N Gd1 N1N 26.11(16) . . ?
O4N Gd1 N1N 66.33(18) . . ?
N2 Gd1 N1N 69.49(17) . . ?
N1 Gd1 N1N 88.08(17) . . ?
O2 Gd1 N3N 74.10(17) . . ?
O1 Gd1 N3N 82.25(17) . . ?
O2N Gd1 N3N 157.67(18) . . ?
O8N Gd1 N3N 26.18(16) . . ?
O5N Gd1 N3N 90.98(18) . . ?
O7N Gd1 N3N 25.45(16) . . ?
O1N Gd1 N3N 143.21(17) . . ?
O4N Gd1 N3N 127.98(18) . . ?
N2 Gd1 N3N 96.22(18) . . ?
N1 Gd1 N3N 91.38(18) . . ?
N1N Gd1 N3N 163.73(18) . . ?
O1A Gd2 O2A 151.55(17) . . ?
O1A Gd2 O8NA 77.81(17) . . ?
O2A Gd2 O8NA 82.06(17) . . ?
O1A Gd2 O1NA 118.63(17) . . ?
O2A Gd2 O1NA 89.82(17) . . ?
O8NA Gd2 O1NA 135.02(17) . . ?
O1A Gd2 O4NA 117.54(17) . . ?
O2A Gd2 O4NA 69.76(17) . . ?
O8NA Gd2 O4NA 143.18(18) . . ?
O1NA Gd2 O4NA 69.81(18) . . ?
O1A Gd2 O2NA 72.33(17) . . ?
O2A Gd2 O2NA 132.86(16) . . ?
O8NA Gd2 O2NA 143.33(17) . . ?
O1NA Gd2 O2NA 51.57(17) . . ?
O4NA Gd2 O2NA 71.62(17) . . ?
O1A Gd2 O7NA 75.27(17) . . ?
O2A Gd2 O7NA 76.47(16) . . ?
O8NA Gd2 O7NA 51.26(16) . . ?
O1NA Gd2 O7NA 164.38(17) . . ?
O4NA Gd2 O7NA 97.99(18) . . ?
O2NA Gd2 O7NA 135.32(17) . . ?
O1A Gd2 O5NA 71.67(18) . . ?
O2A Gd2 O5NA 99.81(17) . . ?
O8NA Gd2 O5NA 115.49(17) . . ?
O1NA Gd2 O5NA 109.48(17) . . ?
O4NA Gd2 O5NA 50.50(17) . . ?
O2NA Gd2 O5NA 74.62(17) . . ?
O7NA Gd2 O5NA 66.44(17) . . ?
O1A Gd2 N1A 68.19(17) . . ?
O2A Gd2 N1A 126.28(17) . . ?
O8NA Gd2 N1A 77.16(17) . . ?
O1NA Gd2 N1A 72.53(17) . . ?
O4NA Gd2 N1A 138.86(18) . . ?
O2NA Gd2 N1A 72.35(17) . . ?
O7NA Gd2 N1A 121.69(17) . . ?
O5NA Gd2 N1A 133.86(18) . . ?
O1A Gd2 N2A 122.19(17) . . ?
O2A Gd2 N2A 66.85(17) . . ?
O8NA Gd2 N2A 68.63(17) . . ?
O1NA Gd2 N2A 67.52(17) . . ?
O4NA Gd2 N2A 117.60(17) . . ?
O2NA Gd2 N2A 110.60(17) . . ?
O7NA Gd2 N2A 112.48(17) . . ?
O5NA Gd2 N2A 165.91(18) . . ?
N1A Gd2 N2A 59.47(18) . . ?
O1A Gd2 N3NA 72.75(18) . . ?
O2A Gd2 N3NA 80.37(18) . . ?
O8NA Gd2 N3NA 25.74(17) . . ?
O1NA Gd2 N3NA 159.23(18) . . ?
O4NA Gd2 N3NA 122.39(19) . . ?
O2NA Gd2 N3NA 144.79(18) . . ?
O7NA Gd2 N3NA 25.72(16) . . ?
O5NA Gd2 N3NA 90.32(18) . . ?
N1A Gd2 N3NA 98.57(18) . . ?
N2A Gd2 N3NA 91.74(18) . . ?
O1A Gd2 N1NA 96.09(18) . . ?
O2A Gd2 N1NA 111.56(18) . . ?
O8NA Gd2 N1NA 147.35(17) . . ?
O1NA Gd2 N1NA 25.47(17) . . ?
O4NA Gd2 N1NA 67.99(18) . . ?
O2NA Gd2 N1NA 26.11(17) . . ?
O7NA Gd2 N1NA 158.31(17) . . ?
O5NA Gd2 N1NA 92.04(17) . . ?
N1A Gd2 N1NA 70.91(18) . . ?
N2A Gd2 N1NA 89.02(17) . . ?
N3NA Gd2 N1NA 167.21(19) . . ?
O1 P1 C6 114.1(3) . . ?
O1 P1 C12 110.9(3) . . ?
C6 P1 C12 110.7(3) . . ?
O1 P1 C5 106.9(3) . . ?
C6 P1 C5 103.5(3) . . ?
C12 P1 C5 110.3(3) . . ?
P1 O1 Gd1 130.2(3) . . ?
O2 P2 C12' 110.4(3) . . ?
O2 P2 C6' 115.1(3) . . ?
C12' P2 C6' 109.6(3) . . ?
O2 P2 C5' 108.4(3) . . ?
C12' P2 C5' 105.1(3) . . ?
C6' P2 C5' 107.7(3) . . ?
P2 O2 Gd1 126.3(3) . . ?
C5 N1 C1 116.8(6) . . ?
C5 N1 Gd1 122.5(4) . . ?
C1 N1 Gd1 120.6(4) . . ?
C1' N2 C5' 118.0(6) . . ?
C1' N2 Gd1 120.0(4) . . ?
C5' N2 Gd1 117.1(4) . . ?
N2 C1' C2' 121.9(7) . . ?
N2 C1' C1 114.8(6) . . ?
C2' C1' C1 123.3(7) . . ?
N1 C1 C2 122.2(7) . . ?
N1 C1 C1' 116.5(6) . . ?
C2 C1 C1' 121.3(6) . . ?
C1' C2' C3' 119.7(7) . . ?
C1' C2' H2'A 120.2 . . ?
C3' C2' H2'A 120.2 . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4' C3' C2' 119.1(7) . . ?
C4' C3' H3'A 120.5 . . ?
C2' C3' H3'A 120.5 . . ?
C4 C3 C2 118.6(7) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3' C4' C5' 117.9(7) . . ?
C3' C4' H4'A 121.0 . . ?
C5' C4' H4'A 121.0 . . ?
C3 C4 C5 118.4(7) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 124.3(7) . . ?
N1 C5 P1 112.1(5) . . ?
C4 C5 P1 123.5(6) . . ?
N2 C5' C4' 123.2(7) . . ?
N2 C5' P2 110.6(5) . . ?
C4' C5' P2 125.9(6) . . ?
C11' C6' C7' 119.4(7) . . ?
C11' C6' P2 120.9(6) . . ?
C7' C6' P2 119.7(6) . . ?
C11 C6 C7 118.6(8) . . ?
C11 C6 P1 124.2(6) . . ?
C7 C6 P1 117.2(6) . . ?
C8' C7' C6' 119.6(7) . . ?
C8' C7' H7'A 120.2 . . ?
C6' C7' H7'A 120.2 . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C9' C8' C7' 121.0(7) . . ?
C9' C8' H8'A 119.5 . . ?
C7' C8' H8'A 119.5 . . ?
C9 C8 C7 120.2(8) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8' C9' C10' 120.1(7) . . ?
C8' C9' H9'A 119.9 . . ?
C10' C9' H9'A 119.9 . . ?
C8 C9 C10 119.4(8) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C11' C10' C9' 118.6(7) . . ?
C11' C10' H10B 120.7 . . ?
C9' C10' H10B 120.7 . . ?
C6' C11' C10' 121.0(7) . . ?
C6' C11' H11A 119.5 . . ?
C10' C11' H11A 119.5 . . ?
C10 C11 C6 121.0(8) . . ?
C10 C11 H11B 119.5 . . ?
C6 C11 H11B 119.5 . . ?
C17' C12' C13' 119.6(7) . . ?
C17' C12' P2 124.0(6) . . ?
C13' C12' P2 116.2(5) . . ?
C17 C12 C13 118.7(7) . . ?
C17 C12 P1 124.4(6) . . ?
C13 C12 P1 116.9(6) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C14' C13' C12' 119.6(7) . . ?
C14' C13' H13B 120.2 . . ?
C12' C13' H13B 120.2 . . ?
C15' C14' C13' 119.9(7) . . ?
C15' C14' H14A 120.0 . . ?
C13' C14' H14A 120.0 . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 H14B 120.0 . . ?
C13 C14 H14B 120.0 . . ?
C14 C15 C16 120.5(8) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C16' C15' C14' 121.2(7) . . ?
C16' C15' H15B 119.4 . . ?
C14' C15' H15B 119.4 . . ?
C15' C16' C17' 119.7(7) . . ?
C15' C16' H16A 120.1 . . ?
C17' C16' H16A 120.1 . . ?
C15 C16 C17 120.3(8) . . ?
C15 C16 H16B 119.9 . . ?
C17 C16 H16B 119.9 . . ?
C12' C17' C16' 119.9(7) . . ?
C12' C17' H17A 120.0 . . ?
C16' C17' H17A 120.0 . . ?
C12 C17 C16 119.9(7) . . ?
C12 C17 H17B 120.1 . . ?
C16 C17 H17B 120.1 . . ?
O1A P1A C6A 114.2(3) . . ?
O1A P1A C12A 109.2(3) . . ?
C6A P1A C12A 110.7(3) . . ?
O1A P1A C5A 109.1(3) . . ?
C6A P1A C5A 108.0(4) . . ?
C12A P1A C5A 105.2(4) . . ?
P1A O1A Gd2 127.4(3) . . ?
O2A P2A C12" 111.8(3) . . ?
O2A P2A C6" 113.3(3) . . ?
C12" P2A C6" 109.7(3) . . ?
O2A P2A C5" 107.4(3) . . ?
C12" P2A C5" 109.8(3) . . ?
C6" P2A C5" 104.6(3) . . ?
P2A O2A Gd2 126.2(3) . . ?
C5A N1A C1A 118.1(6) . . ?
C5A N1A Gd2 118.7(5) . . ?
C1A N1A Gd2 121.3(5) . . ?
C1" N2A C5" 116.7(6) . . ?
C1" N2A Gd2 121.5(5) . . ?
C5" N2A Gd2 121.5(5) . . ?
N1A C1A C2A 122.0(7) . . ?
N1A C1A C1" 115.7(6) . . ?
C2A C1A C1" 122.3(7) . . ?
N2A C1" C2" 122.9(6) . . ?
N2A C1" C1A 116.1(6) . . ?
C2" C1" C1A 120.8(6) . . ?
C3A C2A C1A 119.2(7) . . ?
C3A C2A H2AA 120.4 . . ?
C1A C2A H2AA 120.4 . . ?
C1" C2" C3" 119.3(7) . . ?
C1" C2" H2"A 120.4 . . ?
C3" C2" H2"A 120.4 . . ?
C4" C3" C2" 118.9(7) . . ?
C4" C3" H3"A 120.6 . . ?
C2" C3" H3"A 120.6 . . ?
C2A C3A C4A 119.7(7) . . ?
C2A C3A H3AA 120.2 . . ?
C4A C3A H3AA 120.2 . . ?
C3A C4A C5A 118.1(7) . . ?
C3A C4A H4AA 121.0 . . ?
C5A C4A H4AA 121.0 . . ?
C3" C4" C5" 117.9(7) . . ?
C3" C4" H4"A 121.0 . . ?
C5" C4" H4"A 121.0 . . ?
N2A C5" C4" 124.3(7) . . ?
N2A C5" P2A 112.4(5) . . ?
C4" C5" P2A 123.2(6) . . ?
N1A C5A C4A 122.3(7) . . ?
N1A C5A P1A 112.2(5) . . ?
C4A C5A P1A 125.3(6) . . ?
C11" C6" C7" 119.9(7) . . ?
C11" C6" P2A 118.6(6) . . ?
C7" C6" P2A 121.2(6) . . ?
C11A C6A C7A 120.2(7) . . ?
C11A C6A P1A 117.9(6) . . ?
C7A C6A P1A 121.6(6) . . ?
C8" C7" C6" 119.9(8) . . ?
C8" C7" H7"A 120.1 . . ?
C6" C7" H7"A 120.1 . . ?
C8A C7A C6A 119.8(8) . . ?
C8A C7A H7AA 120.1 . . ?
C6A C7A H7AA 120.1 . . ?
C9A C8A C7A 119.9(9) . . ?
C9A C8A H8AA 120.1 . . ?
C7A C8A H8AA 120.1 . . ?
C9" C8" C7" 119.2(8) . . ?
C9" C8" H8"A 120.4 . . ?
C7" C8" H8"A 120.4 . . ?
C10" C9" C8" 121.6(8) . . ?
C10" C9" H9"A 119.2 . . ?
C8" C9" H9"A 119.2 . . ?
C8A C9A C10A 120.6(8) . . ?
C8A C9A H9AA 119.7 . . ?
C10A C9A H9AA 119.7 . . ?
C9" C10" C11" 120.0(8) . . ?
C9" C10" H10C 120.0 . . ?
C11" C10" H10C 120.0 . . ?
C9A C10A C11A 120.0(8) . . ?
C9A C10A H10D 120.0 . . ?
C11A C10A H10D 120.0 . . ?
C6A C11A C10A 119.5(8) . . ?
C6A C11A H11C 120.2 . . ?
C10A C11A H11C 120.2 . . ?
C10" C11" C6" 119.3(7) . . ?
C10" C11" H11D 120.3 . . ?
C6" C11" H11D 120.3 . . ?
C17A C12A C13A 118.7(7) . . ?
C17A C12A P1A 118.5(6) . . ?
C13A C12A P1A 122.1(6) . . ?
C13" C12" C17" 120.0(7) . . ?
C13" C12" P2A 116.7(6) . . ?
C17" C12" P2A 123.3(6) . . ?
C12" C13" C14" 120.3(7) . . ?
C12" C13" H13C 119.8 . . ?
C14" C13" H13C 119.8 . . ?
C14A C13A C12A 119.2(8) . . ?
C14A C13A H13D 120.4 . . ?
C12A C13A H13D 120.4 . . ?
C15A C14A C13A 121.8(8) . . ?
C15A C14A H14C 119.1 . . ?
C13A C14A H14C 119.1 . . ?
C15" C14" C13" 119.4(8) . . ?
C15" C14" H14D 120.3 . . ?
C13" C14" H14D 120.3 . . ?
C14" C15" C16" 120.8(8) . . ?
C14" C15" H15C 119.6 . . ?
C16" C15" H15C 119.6 . . ?
C14A C15A C16A 119.0(7) . . ?
C14A C15A H15D 120.5 . . ?
C16A C15A H15D 120.5 . . ?
C17A C16A C15A 120.0(8) . . ?
C17A C16A H16C 120.0 . . ?
C15A C16A H16C 120.0 . . ?
C15" C16" C17" 120.5(8) . . ?
C15" C16" H16D 119.8 . . ?
C17" C16" H16D 119.8 . . ?
C16A C17A C12A 121.3(8) . . ?
C16A C17A H17C 119.4 . . ?
C12A C17A H17C 119.4 . . ?
C12" C17" C16" 118.9(8) . . ?
C12" C17" H17D 120.6 . . ?
C16" C17" H17D 120.6 . . ?
O9N N3N O7N 122.5(7) . . ?
O9N N3N O8N 122.1(7) . . ?
O7N N3N O8N 115.4(6) . . ?
O9N N3N Gd1 173.2(5) . . ?
O7N N3N Gd1 58.3(3) . . ?
O8N N3N Gd1 57.5(3) . . ?
N1N O2N Gd1 97.7(4) . . ?
N3N O7N Gd1 96.3(4) . . ?
N3NA O8NA Gd2 96.8(4) . . ?
N2NA O5NA Gd2 95.9(4) . . ?
N2NA O4NA Gd2 98.0(4) . . ?
N3N O8N Gd1 96.3(4) . . ?
N3NA O7NA Gd2 95.2(4) . . ?
O3N N1N O2N 122.7(6) . . ?
O3N N1N O1N 121.1(6) . . ?
O2N N1N O1N 116.2(6) . . ?
O3N N1N Gd1 178.3(6) . . ?
O2N N1N Gd1 57.0(3) . . ?
O1N N1N Gd1 59.2(3) . . ?
N2N O4N Gd1 95.9(4) . . ?
O6NA N2NA O5NA 122.4(7) . . ?
O6NA N2NA O4NA 122.0(7) . . ?
O5NA N2NA O4NA 115.6(6) . . ?
O6NA N2NA Gd2 178.6(6) . . ?
O5NA N2NA Gd2 59.0(3) . . ?
O4NA N2NA Gd2 56.6(3) . . ?
N1NA O1NA Gd2 97.2(4) . . ?
N2N O5N Gd1 98.5(4) . . ?
N1NA O2NA Gd2 95.0(4) . . ?
O6N N2N O5N 123.2(7) . . ?
O6N N2N O4N 121.6(7) . . ?
O5N N2N O4N 115.1(6) . . ?
O6N N2N Gd1 179.0(5) . . ?
O5N N2N Gd1 56.4(4) . . ?
O4N N2N Gd1 58.8(3) . . ?
N1N O1N Gd1 94.7(4) . . ?
O3NA N1NA O1NA 122.4(7) . . ?
O3NA N1NA O2NA 121.4(7) . . ?
O1NA N1NA O2NA 116.1(6) . . ?
O3NA N1NA Gd2 178.0(5) . . ?
O1NA N1NA Gd2 57.3(3) . . ?
O2NA N1NA Gd2 58.9(3) . . ?
O9NA N3NA O7NA 121.7(7) . . ?
O9NA N3NA O8NA 122.4(7) . . ?
O7NA N3NA O8NA 115.9(6) . . ?
O9NA N3NA Gd2 174.5(6) . . ?
O7NA N3NA Gd2 59.1(3) . . ?
O8NA N3NA Gd2 57.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 P1 O1 Gd1 131.2(4) . . . . ?
C12 P1 O1 Gd1 -102.9(4) . . . . ?
C5 P1 O1 Gd1 17.4(5) . . . . ?
C12' P2 O2 Gd1 105.7(4) . . . . ?
C6' P2 O2 Gd1 -129.6(4) . . . . ?
C5' P2 O2 Gd1 -9.0(5) . . . . ?
C5' N2 C1' C2' 6.3(10) . . . . ?
Gd1 N2 C1' C2' -148.1(6) . . . . ?
C5' N2 C1' C1 -171.4(6) . . . . ?
Gd1 N2 C1' C1 34.2(8) . . . . ?
C5 N1 C1 C2 -0.1(11) . . . . ?
Gd1 N1 C1 C2 -177.2(6) . . . . ?
C5 N1 C1 C1' 177.8(6) . . . . ?
Gd1 N1 C1 C1' 0.7(8) . . . . ?
N2 C1' C1 N1 -22.4(9) . . . . ?
C2' C1' C1 N1 160.0(7) . . . . ?
N2 C1' C1 C2 155.5(7) . . . . ?
C2' C1' C1 C2 -22.1(11) . . . . ?
N2 C1' C2' C3' -4.0(12) . . . . ?
C1 C1' C2' C3' 173.4(7) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
C1' C1 C2 C3 -177.2(7) . . . . ?
C1' C2' C3' C4' -1.6(12) . . . . ?
C1 C2 C3 C4 -0.5(13) . . . . ?
C2' C3' C4' C5' 4.5(12) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C1 N1 C5 C4 -0.5(11) . . . . ?
Gd1 N1 C5 C4 176.5(6) . . . . ?
C1 N1 C5 P1 176.2(5) . . . . ?
Gd1 N1 C5 P1 -6.7(7) . . . . ?
C3 C4 C5 N1 0.6(13) . . . . ?
C3 C4 C5 P1 -175.8(7) . . . . ?
O1 P1 C5 N1 -4.6(6) . . . . ?
C6 P1 C5 N1 -125.4(6) . . . . ?
C12 P1 C5 N1 116.1(6) . . . . ?
O1 P1 C5 C4 172.2(7) . . . . ?
C6 P1 C5 C4 51.4(8) . . . . ?
C12 P1 C5 C4 -67.1(8) . . . . ?
C1' N2 C5' C4' -3.1(11) . . . . ?
Gd1 N2 C5' C4' 152.0(6) . . . . ?
C1' N2 C5' P2 171.2(5) . . . . ?
Gd1 N2 C5' P2 -33.7(6) . . . . ?
C3' C4' C5' N2 -2.3(12) . . . . ?
C3' C4' C5' P2 -175.7(6) . . . . ?
O2 P2 C5' N2 28.1(6) . . . . ?
C12' P2 C5' N2 -90.0(6) . . . . ?
C6' P2 C5' N2 153.2(5) . . . . ?
O2 P2 C5' C4' -157.8(7) . . . . ?
C12' P2 C5' C4' 84.1(7) . . . . ?
C6' P2 C5' C4' -32.7(8) . . . . ?
O2 P2 C6' C11' 88.5(7) . . . . ?
C12' P2 C6' C11' -146.4(6) . . . . ?
C5' P2 C6' C11' -32.6(7) . . . . ?
O2 P2 C6' C7' -90.4(6) . . . . ?
C12' P2 C6' C7' 34.7(7) . . . . ?
C5' P2 C6' C7' 148.5(6) . . . . ?
O1 P1 C6 C11 119.0(7) . . . . ?
C12 P1 C6 C11 -7.0(8) . . . . ?
C5 P1 C6 C11 -125.2(7) . . . . ?
O1 P1 C6 C7 -62.2(7) . . . . ?
C12 P1 C6 C7 171.8(6) . . . . ?
C5 P1 C6 C7 53.6(7) . . . . ?
C11' C6' C7' C8' 0.3(11) . . . . ?
P2 C6' C7' C8' 179.2(6) . . . . ?
C11 C6 C7 C8 -0.7(12) . . . . ?
P1 C6 C7 C8 -179.5(7) . . . . ?
C6' C7' C8' C9' 3.4(12) . . . . ?
C6 C7 C8 C9 1.4(14) . . . . ?
C7' C8' C9' C10' -4.2(13) . . . . ?
C7 C8 C9 C10 -1.0(15) . . . . ?
C8 C9 C10 C11 -0.2(15) . . . . ?
C8' C9' C10' C11' 1.3(12) . . . . ?
C7' C6' C11' C10' -3.2(12) . . . . ?
P2 C6' C11' C10' 177.9(6) . . . . ?
C9' C10' C11' C6' 2.5(12) . . . . ?
C9 C10 C11 C6 0.9(14) . . . . ?
C7 C6 C11 C10 -0.4(13) . . . . ?
P1 C6 C11 C10 178.3(7) . . . . ?
O2 P2 C12' C17' -153.2(6) . . . . ?
C6' P2 C12' C17' 79.0(7) . . . . ?
C5' P2 C12' C17' -36.5(7) . . . . ?
O2 P2 C12' C13' 20.7(7) . . . . ?
C6' P2 C12' C13' -107.0(6) . . . . ?
C5' P2 C12' C13' 137.5(6) . . . . ?
O1 P1 C12 C17 178.9(6) . . . . ?
C6 P1 C12 C17 -53.3(8) . . . . ?
C5 P1 C12 C17 60.7(8) . . . . ?
O1 P1 C12 C13 -1.7(7) . . . . ?
C6 P1 C12 C13 126.0(6) . . . . ?
C5 P1 C12 C13 -120.0(6) . . . . ?
C17 C12 C13 C14 -1.6(12) . . . . ?
P1 C12 C13 C14 179.0(7) . . . . ?
C17' C12' C13' C14' -1.9(11) . . . . ?
P2 C12' C13' C14' -176.1(6) . . . . ?
C12' C13' C14' C15' 2.6(12) . . . . ?
C12 C13 C14 C15 1.4(13) . . . . ?
C13 C14 C15 C16 0.0(14) . . . . ?
C13' C14' C15' C16' -2.8(12) . . . . ?
C14' C15' C16' C17' 2.4(12) . . . . ?
C14 C15 C16 C17 -1.2(15) . . . . ?
C13' C12' C17' C16' 1.5(11) . . . . ?
P2 C12' C17' C16' 175.2(6) . . . . ?
C15' C16' C17' C12' -1.7(11) . . . . ?
C13 C12 C17 C16 0.5(12) . . . . ?
P1 C12 C17 C16 179.9(7) . . . . ?
C15 C16 C17 C12 0.9(14) . . . . ?
C6A P1A O1A Gd2 114.7(4) . . . . ?
C12A P1A O1A Gd2 -120.7(4) . . . . ?
C5A P1A O1A Gd2 -6.3(5) . . . . ?
C12" P2A O2A Gd2 91.7(4) . . . . ?
C6" P2A O2A Gd2 -143.7(3) . . . . ?
C5" P2A O2A Gd2 -28.7(4) . . . . ?
C5A N1A C1A C2A -8.4(11) . . . . ?
Gd2 N1A C1A C2A 155.6(6) . . . . ?
C5A N1A C1A C1" 170.2(6) . . . . ?
Gd2 N1A C1A C1" -25.8(8) . . . . ?
C5" N2A C1" C2" 0.4(10) . . . . ?
Gd2 N2A C1" C2" -174.0(5) . . . . ?
C5" N2A C1" C1A -174.5(6) . . . . ?
Gd2 N2A C1" C1A 11.1(8) . . . . ?
N1A C1A C1" N2A 9.2(9) . . . . ?
C2A C1A C1" N2A -172.2(7) . . . . ?
N1A C1A C1" C2" -165.8(7) . . . . ?
C2A C1A C1" C2" 12.8(11) . . . . ?
N1A C1A C2A C3A 8.7(12) . . . . ?
C1" C1A C2A C3A -169.8(7) . . . . ?
N2A C1" C2" C3" -1.7(11) . . . . ?
C1A C1" C2" C3" 173.0(7) . . . . ?
C1" C2" C3" C4" 1.9(11) . . . . ?
C1A C2A C3A C4A -2.4(13) . . . . ?
C2A C3A C4A C5A -3.7(13) . . . . ?
C2" C3" C4" C5" -0.9(11) . . . . ?
C1" N2A C5" C4" 0.7(11) . . . . ?
Gd2 N2A C5" C4" 175.1(5) . . . . ?
C1" N2A C5" P2A -176.9(5) . . . . ?
Gd2 N2A C5" P2A -2.5(7) . . . . ?
C3" C4" C5" N2A -0.4(12) . . . . ?
C3" C4" C5" P2A 176.9(6) . . . . ?
O2A P2A C5" N2A 17.4(6) . . . . ?
C12" P2A C5" N2A -104.3(5) . . . . ?
C6" P2A C5" N2A 138.1(5) . . . . ?
O2A P2A C5" C4" -160.2(6) . . . . ?
C12" P2A C5" C4" 78.1(7) . . . . ?
C6" P2A C5" C4" -39.6(7) . . . . ?
C1A N1A C5A C4A 2.0(11) . . . . ?
Gd2 N1A C5A C4A -162.4(6) . . . . ?
C1A N1A C5A P1A -173.2(5) . . . . ?
Gd2 N1A C5A P1A 22.4(7) . . . . ?
C3A C4A C5A N1A 4.0(12) . . . . ?
C3A C4A C5A P1A 178.5(6) . . . . ?
O1A P1A C5A N1A -11.9(6) . . . . ?
C6A P1A C5A N1A -136.6(5) . . . . ?
C12A P1A C5A N1A 105.2(6) . . . . ?
O1A P1A C5A C4A 173.1(7) . . . . ?
C6A P1A C5A C4A 48.4(8) . . . . ?
C12A P1A C5A C4A -69.8(8) . . . . ?
O2A P2A C6" C11" 30.6(7) . . . . ?
C12" P2A C6" C11" 156.3(6) . . . . ?
C5" P2A C6" C11" -86.1(7) . . . . ?
O2A P2A C6" C7" -156.3(6) . . . . ?
C12" P2A C6" C7" -30.6(7) . . . . ?
C5" P2A C6" C7" 87.0(7) . . . . ?
O1A P1A C6A C11A 70.9(7) . . . . ?
C12A P1A C6A C11A -52.9(7) . . . . ?
C5A P1A C6A C11A -167.5(6) . . . . ?
O1A P1A C6A C7A -102.8(7) . . . . ?
C12A P1A C6A C7A 133.4(7) . . . . ?
C5A P1A C6A C7A 18.8(7) . . . . ?
C11" C6" C7" C8" 1.9(12) . . . . ?
P2A C6" C7" C8" -171.1(6) . . . . ?
C11A C6A C7A C8A 1.6(12) . . . . ?
P1A C6A C7A C8A 175.2(7) . . . . ?
C6A C7A C8A C9A -0.9(14) . . . . ?
C6" C7" C8" C9" -0.2(12) . . . . ?
C7" C8" C9" C10" -3.2(13) . . . . ?
C7A C8A C9A C10A 0.5(15) . . . . ?
C8" C9" C10" C11" 4.8(13) . . . . ?
C8A C9A C10A C11A -0.6(14) . . . . ?
C7A C6A C11A C10A -1.7(12) . . . . ?
P1A C6A C11A C10A -175.5(6) . . . . ?
C9A C10A C11A C6A 1.2(13) . . . . ?
C9" C10" C11" C6" -2.9(12) . . . . ?
C7" C6" C11" C10" -0.4(12) . . . . ?
P2A C6" C11" C10" 172.8(6) . . . . ?
O1A P1A C12A C17A 4.1(7) . . . . ?
C6A P1A C12A C17A 130.8(6) . . . . ?
C5A P1A C12A C17A -112.8(6) . . . . ?
O1A P1A C12A C13A 174.7(6) . . . . ?
C6A P1A C12A C13A -58.7(7) . . . . ?
C5A P1A C12A C13A 57.8(7) . . . . ?
O2A P2A C12" C13" 28.9(7) . . . . ?
C6" P2A C12" C13" -97.6(6) . . . . ?
C5" P2A C12" C13" 147.9(6) . . . . ?
O2A P2A C12" C17" -149.5(7) . . . . ?
C6" P2A C12" C17" 84.0(7) . . . . ?
C5" P2A C12" C17" -30.5(8) . . . . ?
C17" C12" C13" C14" -0.3(12) . . . . ?
P2A C12" C13" C14" -178.7(6) . . . . ?
C17A C12A C13A C14A -1.7(12) . . . . ?
P1A C12A C13A C14A -172.2(6) . . . . ?
C12A C13A C14A C15A -0.3(13) . . . . ?
C12" C13" C14" C15" 2.5(13) . . . . ?
C13" C14" C15" C16" -2.9(14) . . . . ?
C13A C14A C15A C16A 1.6(12) . . . . ?
C14A C15A C16A C17A -0.8(12) . . . . ?
C14" C15" C16" C17" 1.1(15) . . . . ?
C15A C16A C17A C12A -1.2(12) . . . . ?
C13A C12A C17A C16A 2.4(12) . . . . ?
P1A C12A C17A C16A 173.3(6) . . . . ?
C13" C12" C17" C16" -1.5(13) . . . . ?
P2A C12" C17" C16" 176.9(7) . . . . ?
C15" C16" C17" C12" 1.1(15) . . . . ?
O9N N3N O7N Gd1 -172.0(6) . . . . ?
O8N N3N O7N Gd1 6.3(6) . . . . ?
O9N N3N O8N Gd1 172.0(6) . . . . ?
O7N N3N O8N Gd1 -6.4(6) . . . . ?
Gd1 O2N N1N O3N 178.0(6) . . . . ?
Gd1 O2N N1N O1N -1.3(6) . . . . ?
Gd2 O5NA N2NA O6NA 179.9(6) . . . . ?
Gd2 O5NA N2NA O4NA 0.0(6) . . . . ?
Gd2 O4NA N2NA O6NA -179.9(6) . . . . ?
Gd2 O4NA N2NA O5NA 0.0(6) . . . . ?
Gd1 O5N N2N O6N 178.9(6) . . . . ?
Gd1 O5N N2N O4N -0.8(6) . . . . ?
Gd1 O4N N2N O6N -178.9(6) . . . . ?
Gd1 O4N N2N O5N 0.8(6) . . . . ?
O3N N1N O1N Gd1 -178.0(6) . . . . ?
O2N N1N O1N Gd1 1.2(6) . . . . ?
Gd2 O1NA N1NA O3NA -177.6(6) . . . . ?
Gd2 O1NA N1NA O2NA 1.9(6) . . . . ?
Gd2 O2NA N1NA O3NA 177.6(6) . . . . ?
Gd2 O2NA N1NA O1NA -1.9(6) . . . . ?
Gd2 O7NA N3NA O9NA 173.6(7) . . . . ?
Gd2 O7NA N3NA O8NA -8.9(7) . . . . ?
Gd2 O8NA N3NA O9NA -173.5(7) . . . . ?
Gd2 O8NA N3NA O7NA 9.1(7) . . . . ?

_refine_diff_density_max         2.305
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.185

_shelxl_version_number           2014/6

